Spectroscopic analysis and thermodynamic investigation of Newly Synthesized Novel dihydro-pyrimidine derivatives by using DFT (B3LYP) calculations
•Experimental and theoretical spectral investigation of dihydro-pyrimidines.•Experimental and theoretical Fourier transform infrared (FT-IR) spectra were recorded and compared.•Experimental and theoretical IRaman were also calculated and compared.•A benchmark analysis was performed by employing DFT...
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Published in | Journal of molecular structure Vol. 1314; p. 138670 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
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Elsevier B.V
15.10.2024
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Abstract | •Experimental and theoretical spectral investigation of dihydro-pyrimidines.•Experimental and theoretical Fourier transform infrared (FT-IR) spectra were recorded and compared.•Experimental and theoretical IRaman were also calculated and compared.•A benchmark analysis was performed by employing DFT functions by estimating HOMO to LUMO UV transitions, band gaps (eV) and oscillator strength φ by comparing with experimental λmax. Theoretical 1H and 13C NMR chemical shift values.•In addition, Muliken charges, natural population analysis (NPA), fukui functions, and thermodynamic parameters were calculated.
In this article, theoretical and experimental study is presented for eight derivatives of dihydro-pyrimidinones (symbolized as U1-U6, U10 and U11). The Fourier transform infrared (FT-IR) spectra of dihydro-pyrimidinones were recorded in the range of 4000cm−1 to 400cm−1 in solid phase and compared with experimental vibrational assignments. The potential energy distributions (PED) was assigned to each scaled vibrational wavenumber value by using Vibrational Energy Distribution Analysis (VEDA4) program. In order to get insight into electronic properties and a good UV absorber compound Time Dependent Density Functional Theory (TF-DFT) approach was taken into consideration. A benchmark analysis was performed by employing DFT functional B3LYP, HSEH1PBE, MPW1PW91, WB97XD by estimating HOMO to LUMO UV transitions, band gaps (eV) and oscillator strength φ by comparing with experimental λmax. Theoretical 1H and 13C NMR chemical shift was calculated using GIAO method and compared with already published experimental NMR chemical shift values by using linear correlation factor R2. Electron poor, rich and reactive sites were probed by Mulliken atomic charge, natural population analysis (NPA) and fukui functions accompanying the optimized structures by utilizing density functional theory (DFT) methods with B3LYP function and 6–311 G (d, p) as basis set. In last vibrational assignments were subjected to thermodynamic parameter calculations using Moltran v.2.5. program.
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AbstractList | •Experimental and theoretical spectral investigation of dihydro-pyrimidines.•Experimental and theoretical Fourier transform infrared (FT-IR) spectra were recorded and compared.•Experimental and theoretical IRaman were also calculated and compared.•A benchmark analysis was performed by employing DFT functions by estimating HOMO to LUMO UV transitions, band gaps (eV) and oscillator strength φ by comparing with experimental λmax. Theoretical 1H and 13C NMR chemical shift values.•In addition, Muliken charges, natural population analysis (NPA), fukui functions, and thermodynamic parameters were calculated.
In this article, theoretical and experimental study is presented for eight derivatives of dihydro-pyrimidinones (symbolized as U1-U6, U10 and U11). The Fourier transform infrared (FT-IR) spectra of dihydro-pyrimidinones were recorded in the range of 4000cm−1 to 400cm−1 in solid phase and compared with experimental vibrational assignments. The potential energy distributions (PED) was assigned to each scaled vibrational wavenumber value by using Vibrational Energy Distribution Analysis (VEDA4) program. In order to get insight into electronic properties and a good UV absorber compound Time Dependent Density Functional Theory (TF-DFT) approach was taken into consideration. A benchmark analysis was performed by employing DFT functional B3LYP, HSEH1PBE, MPW1PW91, WB97XD by estimating HOMO to LUMO UV transitions, band gaps (eV) and oscillator strength φ by comparing with experimental λmax. Theoretical 1H and 13C NMR chemical shift was calculated using GIAO method and compared with already published experimental NMR chemical shift values by using linear correlation factor R2. Electron poor, rich and reactive sites were probed by Mulliken atomic charge, natural population analysis (NPA) and fukui functions accompanying the optimized structures by utilizing density functional theory (DFT) methods with B3LYP function and 6–311 G (d, p) as basis set. In last vibrational assignments were subjected to thermodynamic parameter calculations using Moltran v.2.5. program.
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ArticleNumber | 138670 |
Author | Parveen, Shagufta Arshad, Uzma Shafiq, Nusrat Rashid, Maryam |
Author_xml | – sequence: 1 givenname: Uzma surname: Arshad fullname: Arshad, Uzma – sequence: 2 givenname: Nusrat orcidid: 0000-0002-3270-4227 surname: Shafiq fullname: Shafiq, Nusrat email: dr.nusratshafiq@gcwuf.edu.pk – sequence: 3 givenname: Maryam surname: Rashid fullname: Rashid, Maryam – sequence: 4 givenname: Shagufta surname: Parveen fullname: Parveen, Shagufta |
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Cites_doi | 10.1016/j.molstruc.2019.126993 10.1016/j.molstruc.2021.132197 10.1016/j.molstruc.2018.10.033 10.1016/j.molstruc.2021.132101 10.1016/j.molstruc.2020.129618 10.1016/j.rechem.2021.100096 10.1098/rsos.210910 10.1016/j.molliq.2023.122937 10.1016/j.ica.2022.120817 10.1007/s10870-020-00852-3 10.1016/j.molliq.2023.121439 10.1016/j.molstruc.2022.133374 10.1016/j.molstruc.2021.130558 10.1016/j.heliyon.2021.e07213 10.1016/j.ijbiomac.2020.10.252 10.1016/j.molstruc.2017.12.015 10.1007/s11696-021-02017-8 10.1002/slct.202100927 10.2478/s11532-012-0185-0 10.1039/b508731g 10.1016/j.molstruc.2016.11.026 10.1007/s10812-019-00794-5 10.1016/j.molliq.2022.119031 10.1007/s10870-018-0759-6 10.1016/j.heliyon.2020.e05783 10.1007/s11696-022-02123-1 10.1016/j.heliyon.2021.e08209 10.4208/jams.042611.051411a 10.1016/j.theochem.2008.10.037 10.1016/j.molstruc.2021.131506 10.1016/j.molstruc.2018.11.008 10.1007/s00894-015-2689-y 10.1016/j.molstruc.2018.10.001 10.1016/j.molstruc.2020.129668 10.1016/j.molstruc.2017.11.032 10.1016/j.dyepig.2022.110248 10.1016/j.molstruc.2019.127098 10.1007/s12039-019-1681-y 10.1007/s11082-020-02492-5 10.1002/qua.25773 10.3390/cryst12030337 10.1016/j.colsurfa.2022.128311 10.1016/j.molstruc.2022.132582 10.1016/j.chemphyslip.2020.104973 10.3906/kim-2008-48 10.1016/j.molliq.2023.122308 10.1016/j.molstruc.2020.129820 10.1016/j.saa.2019.117198 10.33263/BRIAC116.1380613828 10.1016/j.saa.2014.11.078 10.1016/j.molstruc.2015.02.076 10.1016/j.saa.2011.09.069 10.1016/j.molstruc.2020.128494 10.1016/j.molstruc.2021.131890 10.3390/molecules26154424 10.1016/j.molstruc.2017.05.098 |
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References | Holubekova, Mach, Urban (bib0060) 2013; 11 Daghar, Issaoui, Roisnel, Dorcet, Marouani (bib0015) 2021; 1230 Chaitanya, Santhamma, Prasad, Veeraiah (bib0034) 2012; 3 Rekha, Tamilselvan, Vetrivelan, Mishma, Kadaikunnan, Abbas, Muthu (bib0050) 2023; 386 Öztürk, Gökce (bib0053) 2019; 86 Karrouchi, Fettach, Tamer, Avci, Başoğlu, Atalay, Ayaz, Radi, Ghabbour, Mabkhot (bib0016) 2022; 1248 Kucuk, Yurdakul, Erdem (bib0008) 2022; 76 Zhu, Wei, Zhang, Xiao (bib0056) 2009; 895 Demircioğlu, Kaştaş, Büyükgüngör (bib0037) 2015; 1091 Manhas, Fatima, Verma, Siddiqui, Muthu, AlSalem, Savita, Singh, Javed (bib0020) 2022; 1265 Farag, Fahim (bib0006) 2019; 1179 Khanum, Fatima, Siddiqui, Agarwal, Butcher, Srivastava, Javed (bib0022) 2022; 1250 Ali, Mansha, Asim, Zahoor, Ghafoor, Akbar (bib0032) 2018; 1156 Kaştaş, Kaştaş, Tabak (bib0025) 2019; 222 Rajamani, Vijayakumar, Sundaraganesan, Jeeva, Boobalan (bib0014) 2021; 3 Pal, Mumit, Hossen, Paul, Alam, Islam, Sheikh (bib0003) 2021; 7 Arulraj, Sivakumar, Rajkumar, Jasinski, Kaur (bib0046) 2020; 50 De Souza, Soeiro, De Almeida (bib0030) 2018; 118 Naz, Uddin, Rahim, Muhammad, Bibi, Yousuf, Munawar, Shahid, Haider, Ali (bib0024) 2022; 356 Anhaia-Machado, Soares, de Oliveira Pinto, Barrera, Baby, Trossini (bib0018) 2023; 5 Jeelani, Muthu, Narayana (bib0051) 2021; 1241 Sharma, Chitranshi, Agarwal (bib0004) 2014; 2014 Mishma, Jothy, Irfan, Narayana, Kodlady, Muthu (bib0049) 2023; 376 R, C, A, R (bib0009) 2022 Sudha (bib0012) 2022; 534 Uzun, Esen, Koç, Usta, Ceylan (bib0063) 2019; 1178 Bella, Rotondo (bib0035) 2020; 232 Sumrra, Mushtaq, Ahmad, Hussain, Zafar, Imran, Zafar (bib0059) 2022; 76 Dege, Gökce, Doğan, Alpaslan, Ağar, Muthu, Sert (bib0021) 2022; 638 Chaitanya (bib0058) 2012; 86 Sumrra, Arshad, Zafar, Mahmood, Ashfaq, Hassan, Mughal, Irfan, Imran (bib0055) 2021; 8 de Brito, Almeida-Neto, Ribeiro, Magalhães, de Menezes, Sampaio, Martins, Bandeira, Marinho, Marinho (bib0027) 2022; 1253 Garcia, Maltarollo, Honório, Trossini (bib0061) 2015; 21 Islam, Pal, Paul, Uddin, Sheikh, Alam, Hossen (bib0057) 2022; 4 Mughal, Obaid, Sadiq, Alsharif, Naeem, Kausar, Altaf, Jassas, Ahmed, Alsantali (bib0011) 2022; 201 Manjunatha, Bodke (bib0002) 2021; 1244 V. Krishnakumar, V. Balachandran, Normal coordinate analysis of 5-fluoro, 5-chloro and 5-bromo-cytosines, (2001). Chandralekha, Hemamalini, Muthu, Sevvanthi (bib0007) 2020; 1218 Uludağ, Serdaroğlu (bib0017) 2018; 1155 Khanum, Ali, Shabbir, Fatima, Alsaiari, Fatima, Ahmad, Siddiqui, Javed, Gupta, Spectroscopy (bib0039) 2022; 12 Irfan, Iqbal, Eliasson, Ayub, Rana, Khan (bib0062) 2017; 1130 Wilson, Loh, Wild, Thompson, Schuder, Lisy, Bieske (bib0048) 2005; 7 Sakib, Khan, Arman, Kader, Faruk, Tanzil, Brogi (bib0043) 2021; 11 Demircioğlu, Kaştaş, Büyükgüngör (bib0064) 2015; 139 Singh, Singh, Sharma, Sahoo, Kaur (bib0013) 2021; 1229 Irfandi, Santi, Raya, Ahmad, Fudholi, Sari (bib0026) 2022; 1252 Ignatov (bib0036) 2004 Ramalingam, Kansız, Dege, Sambandam (bib0047) 2021; 51 Mishma, Jothy, Irfan, Narayana, Muthu (bib0052) 2023; 389 Bisong, Louis, Unimuke, Odey, Ubana, Edim, Tizhe, Agwupuye, Utsu (bib0045) 2020; 6 Rauf, Shah, Munawar, Khan, Abbasi, Yameen, Khan, Khan, Qureshi, Kraatz (bib0001) 2017; 1145 Mveme, Tchangnwa Nya, Ejuh, Yossa Kamsi, Ndjaka (bib0054) 2020; 52 El-Shwiniy, Shehab, Zordok (bib0019) 2020; 1199 Issa, Sayari, Ghalla, Benhamada (bib0033) 2019; 1178 Malekshah, Shakeri, Aallaei, Hemati, Khaleghian (bib0029) 2021; 166 Gökce, Alpaslan, Kaya, Çakır, Structural, Docking (bib0031) 2021; 6 Karpagavalli, Daisy Magdaline, Chithambarathanu (bib0041) 2023 Saji, Prasana, Muthu, George (bib0038) 2021; 7 Kabay, BAYĞU, Ak, Kara, Kaya, DurmuŞ, GÖk (bib0044) 2021; 45 Arshad, Ahmed, Shafiq, Ahmad, Hassan, Akhtar, Parveen, Mehmood (bib0010) 2021; 26 Petronijević, Joksimović, Bugarčić, Đurđić, Janković (bib0023) 2019; 131 Ioannou, Eleftheriou, Drouza, Pafiti, Panayi, Keramidas, Zacharia, Vlasiou (bib0028) 2022; 1257 Zarren, Shafiq, Arshad, Rafiq, Parveen, Ahmad (bib0005) 2021; 1227 Tasli, Atay, Demirturk, Tilki (bib0040) 2020; 1201 Demircioğlu (10.1016/j.molstruc.2024.138670_bib0037) 2015; 1091 Daghar (10.1016/j.molstruc.2024.138670_bib0015) 2021; 1230 Sudha (10.1016/j.molstruc.2024.138670_bib0012) 2022; 534 10.1016/j.molstruc.2024.138670_bib0042 Uludağ (10.1016/j.molstruc.2024.138670_bib0017) 2018; 1155 Karrouchi (10.1016/j.molstruc.2024.138670_bib0016) 2022; 1248 Dege (10.1016/j.molstruc.2024.138670_bib0021) 2022; 638 Petronijević (10.1016/j.molstruc.2024.138670_bib0023) 2019; 131 De Souza (10.1016/j.molstruc.2024.138670_bib0030) 2018; 118 Anhaia-Machado (10.1016/j.molstruc.2024.138670_bib0018) 2023; 5 Zarren (10.1016/j.molstruc.2024.138670_bib0005) 2021; 1227 El-Shwiniy (10.1016/j.molstruc.2024.138670_bib0019) 2020; 1199 Jeelani (10.1016/j.molstruc.2024.138670_bib0051) 2021; 1241 Arshad (10.1016/j.molstruc.2024.138670_bib0010) 2021; 26 Irfan (10.1016/j.molstruc.2024.138670_bib0062) 2017; 1130 Chaitanya (10.1016/j.molstruc.2024.138670_bib0058) 2012; 86 Gökce (10.1016/j.molstruc.2024.138670_bib0031) 2021; 6 Sakib (10.1016/j.molstruc.2024.138670_bib0043) 2021; 11 Ramalingam (10.1016/j.molstruc.2024.138670_bib0047) 2021; 51 Ioannou (10.1016/j.molstruc.2024.138670_bib0028) 2022; 1257 Bella (10.1016/j.molstruc.2024.138670_bib0035) 2020; 232 Naz (10.1016/j.molstruc.2024.138670_bib0024) 2022; 356 Islam (10.1016/j.molstruc.2024.138670_bib0057) 2022; 4 Bisong (10.1016/j.molstruc.2024.138670_bib0045) 2020; 6 Khanum (10.1016/j.molstruc.2024.138670_bib0039) 2022; 12 Ignatov (10.1016/j.molstruc.2024.138670_bib0036) 2004 Öztürk (10.1016/j.molstruc.2024.138670_bib0053) 2019; 86 Pal (10.1016/j.molstruc.2024.138670_bib0003) 2021; 7 Sharma (10.1016/j.molstruc.2024.138670_bib0004) 2014; 2014 Singh (10.1016/j.molstruc.2024.138670_bib0013) 2021; 1229 Mughal (10.1016/j.molstruc.2024.138670_bib0011) 2022; 201 Holubekova (10.1016/j.molstruc.2024.138670_bib0060) 2013; 11 de Brito (10.1016/j.molstruc.2024.138670_bib0027) 2022; 1253 Karpagavalli (10.1016/j.molstruc.2024.138670_bib0041) 2023 Rauf (10.1016/j.molstruc.2024.138670_bib0001) 2017; 1145 Mishma (10.1016/j.molstruc.2024.138670_bib0049) 2023; 376 Kabay (10.1016/j.molstruc.2024.138670_bib0044) 2021; 45 Demircioğlu (10.1016/j.molstruc.2024.138670_bib0064) 2015; 139 Manjunatha (10.1016/j.molstruc.2024.138670_bib0002) 2021; 1244 Khanum (10.1016/j.molstruc.2024.138670_bib0022) 2022; 1250 Mveme (10.1016/j.molstruc.2024.138670_bib0054) 2020; 52 Rajamani (10.1016/j.molstruc.2024.138670_bib0014) 2021; 3 Arulraj (10.1016/j.molstruc.2024.138670_bib0046) 2020; 50 Manhas (10.1016/j.molstruc.2024.138670_bib0020) 2022; 1265 Kaştaş (10.1016/j.molstruc.2024.138670_bib0025) 2019; 222 Malekshah (10.1016/j.molstruc.2024.138670_bib0029) 2021; 166 Irfandi (10.1016/j.molstruc.2024.138670_bib0026) 2022; 1252 Rekha (10.1016/j.molstruc.2024.138670_bib0050) 2023; 386 Ali (10.1016/j.molstruc.2024.138670_bib0032) 2018; 1156 Sumrra (10.1016/j.molstruc.2024.138670_bib0055) 2021; 8 Tasli (10.1016/j.molstruc.2024.138670_bib0040) 2020; 1201 Wilson (10.1016/j.molstruc.2024.138670_bib0048) 2005; 7 Zhu (10.1016/j.molstruc.2024.138670_bib0056) 2009; 895 Sumrra (10.1016/j.molstruc.2024.138670_bib0059) 2022; 76 Saji (10.1016/j.molstruc.2024.138670_bib0038) 2021; 7 R (10.1016/j.molstruc.2024.138670_bib0009) 2022 Mishma (10.1016/j.molstruc.2024.138670_bib0052) 2023; 389 Uzun (10.1016/j.molstruc.2024.138670_bib0063) 2019; 1178 Farag (10.1016/j.molstruc.2024.138670_bib0006) 2019; 1179 Chandralekha (10.1016/j.molstruc.2024.138670_bib0007) 2020; 1218 Garcia (10.1016/j.molstruc.2024.138670_bib0061) 2015; 21 Kucuk (10.1016/j.molstruc.2024.138670_bib0008) 2022; 76 Issa (10.1016/j.molstruc.2024.138670_bib0033) 2019; 1178 Chaitanya (10.1016/j.molstruc.2024.138670_bib0034) 2012; 3 |
References_xml | – volume: 3 start-page: 1 year: 2012 end-page: 22 ident: bib0034 article-title: Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3, 5-dimethylbenzophenone by ab inito HF and density functional method publication-title: Journal of Atomic and Molecular Sciences contributor: fullname: Veeraiah – volume: 1257 year: 2022 ident: bib0028 article-title: Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation publication-title: J. Mol. Struct. contributor: fullname: Vlasiou – volume: 118 start-page: e25773 year: 2018 ident: bib0030 article-title: A DFT study of molecular structure and 1H NMR, IR, and UV–Vis spectrum of Zn (II)-kaempferol complexes: A metal-flavonoid complex showing enhanced anticancer activity publication-title: Int. J. Quantum. Chem. contributor: fullname: De Almeida – volume: 1218 year: 2020 ident: bib0007 article-title: Spectroscopic (FT-IR, FT-RAMAN, NMR, UV–Vis) investigations, computational analysis and molecular docking study of 5-bromo-2-hydroxy pyrimidine publication-title: J. Mol. Struct. contributor: fullname: Sevvanthi – volume: 3 year: 2021 ident: bib0014 article-title: FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol publication-title: Results. Chem. contributor: fullname: Boobalan – volume: 1145 start-page: 132 year: 2017 end-page: 140 ident: bib0001 article-title: Synthesis, spectroscopic characterization, DFT optimization and biological activities of Schiff bases and their metal (II) complexes publication-title: J. Mol. Struct. contributor: fullname: Kraatz – volume: 356 year: 2022 ident: bib0024 article-title: 4-Phenylbutyric acid based homo-heteroleptic Zn (II) carboxylates: Synthesis, structural elucidation, DNA interaction through spectroscopic and computational methods as well as ALP inhibition study publication-title: J. Mol. Liq. contributor: fullname: Ali – volume: 45 start-page: 143 year: 2021 end-page: 156 ident: bib0044 article-title: Novel nonperipheral octa-3-hydroxypropylthio substituted metallo-phthalocyanines: Synthesis, characterization, and investigation of their electrochemical, photochemical and computational properties publication-title: Turk. J. Chem. contributor: fullname: GÖk – volume: 139 start-page: 539 year: 2015 end-page: 548 ident: bib0064 article-title: The spectroscopic (FT-IR, UV–vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene) amino] benzonitrile publication-title: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy contributor: fullname: Büyükgüngör – volume: 86 start-page: 159 year: 2012 end-page: 173 ident: bib0058 article-title: Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2, 4-dicarboxylic acid by ab initio HF and density functional method publication-title: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy contributor: fullname: Chaitanya – volume: 201 year: 2022 ident: bib0011 article-title: Chalcone-and flavone-based novel terpyridine metal complexes: Synthesis, electrochemical, photophysical, photovoltaic and computational studies publication-title: Dyes and Pigments contributor: fullname: Alsantali – volume: 1230 year: 2021 ident: bib0015 article-title: Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate publication-title: J. Mol. Struct. contributor: fullname: Marouani – volume: 11 start-page: 492 year: 2013 end-page: 501 ident: bib0060 article-title: Spectral properties of coumarin derivatives in various environments publication-title: Open. Chem. contributor: fullname: Urban – volume: 386 year: 2023 ident: bib0050 article-title: Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile-anti depressant agent publication-title: J. Mol. Liq. contributor: fullname: Muthu – volume: 1179 start-page: 304 year: 2019 end-page: 314 ident: bib0006 article-title: Synthesis, biological evaluation and DFT calculation of novel pyrazole and pyrimidine derivatives publication-title: J. Mol. Struct. contributor: fullname: Fahim – volume: 1241 year: 2021 ident: bib0051 article-title: Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide publication-title: J. Mol. Struct. contributor: fullname: Narayana – volume: 1091 start-page: 183 year: 2015 end-page: 195 ident: bib0037 article-title: Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino) methyl)-3-methoxyphenol publication-title: J. Mol. Struct. contributor: fullname: Büyükgüngör – volume: 222 year: 2019 ident: bib0025 article-title: Investigation of molecular structure and solvent/temperature effect on tautomerism in (E)-4, 6-dibromo-3-methoxy-2-[(p-tolylimino) methyl] phenol, a new thermochromic Schiff base, by using XRD, FT-IR, UV–vis, NMR and DFT methods publication-title: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy contributor: fullname: Tabak – volume: 1244 year: 2021 ident: bib0002 article-title: Novel isoxazolone based azo dyes: synthesis, characterization, computational, solvatochromic UV–Vis absorption and biological studies publication-title: J. Mol. Struct. contributor: fullname: Bodke – volume: 1229 year: 2021 ident: bib0013 article-title: Propargyl-functionalized single arm allied Anthracene based Schiff bases: Crystal structure, solvatochromism and selective recognition of Fe3+ ion publication-title: J. Mol. Struct. contributor: fullname: Kaur – start-page: 1 year: 2022 end-page: 33 ident: bib0009 article-title: Spectroscopic and Molecular Docking Studies of a Novel Biologically Active Heterocyclic Compound 2-Chloro-6-Methoxypyridine-4-Carboxylic Acid by Quantum Computational Method publication-title: Polycycl. Aromat. Compd. contributor: fullname: R – volume: 534 year: 2022 ident: bib0012 article-title: Evaluation of characterization, biological and computational studies of new Schiff base ligand and some metal (II) complexes publication-title: Inorganica Chim. Acta contributor: fullname: Sudha – volume: 52 start-page: 1 year: 2020 end-page: 16 ident: bib0054 article-title: Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3, 4-ethylenedioxythiophene), poly (3, 4-ethylenedioxyselenophene) and their derivatives publication-title: Opt. Quantum. Electron. contributor: fullname: Ndjaka – volume: 7 start-page: e08209 year: 2021 ident: bib0003 article-title: Computational and experimental insight into antituberculosis agent,(E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis publication-title: Heliyon. contributor: fullname: Sheikh – volume: 6 start-page: e05783 year: 2020 ident: bib0045 article-title: Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3, 6-difluoro-p-xylene, 3, 6-dichloro-p-xylene and 3, 6-dibromo-pxylene: DFT study publication-title: Heliyon. contributor: fullname: Utsu – volume: 1227 year: 2021 ident: bib0005 article-title: Copper-catalyzed one-pot relay synthesis of anthraquinone based pyrimidine derivative as a probe for antioxidant and antidiabetic activity publication-title: J. Mol. Struct. contributor: fullname: Ahmad – volume: 1199 year: 2020 ident: bib0019 article-title: Spectral, thermal, DFT calculations, anticancer and antimicrobial studies for bivalent manganese complexes of pyrano [2, 3-d] pyrimidine derivatives publication-title: J. Mol. Struct. contributor: fullname: Zordok – volume: 1178 start-page: 436 year: 2019 end-page: 449 ident: bib0033 article-title: Synthesis, crystal structure, DFT calculations and molecular docking of L-pyroglutamic acid publication-title: J. Mol. Struct. contributor: fullname: Benhamada – volume: 5 start-page: 41 year: 2023 end-page: 53 ident: bib0018 article-title: Molecular Modeling Based on Time-Dependent Density Functional Theory (TD-DFT) Applied to the UV–Vis Spectra of Natural Compounds publication-title: Chemistry. (Easton) contributor: fullname: Trossini – volume: 1265 year: 2022 ident: bib0020 article-title: Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2, 6-dicarbonyl dichloride publication-title: J. Mol. Struct. contributor: fullname: Javed – volume: 11 start-page: 13806 year: 2021 end-page: 13828 ident: bib0043 article-title: Computer-based approaches for determining the pharmacological profile of 5-(3-nitro-arylidene)-thiazolidine-2, 4-dione publication-title: Biointerface Res. Appl. Chem contributor: fullname: Brogi – volume: 26 start-page: 4424 year: 2021 ident: bib0010 article-title: Structure-Based Designing, Solvent Less Synthesis of 1, 2, 3, 4-Tetrahydropyrimidine-5-carboxylate Derivatives: A Combined In Vitro and In Silico Screening Approach publication-title: Molecules. contributor: fullname: Mehmood – year: 2004 ident: bib0036 article-title: Moltran v.2.5 — Program for Molecular Visualization and Thermodynamic Calculations contributor: fullname: Ignatov – volume: 1156 start-page: 571 year: 2018 end-page: 582 ident: bib0032 article-title: A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone publication-title: J. Mol. Struct. contributor: fullname: Akbar – volume: 1130 start-page: 603 year: 2017 end-page: 616 ident: bib0062 article-title: Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach publication-title: J. Mol. Struct. contributor: fullname: Khan – volume: 638 year: 2022 ident: bib0021 article-title: Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4, 5-dicyanophenyl) amino) ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches publication-title: Colloids and Surfaces A: Physicochemical and Engineering Aspects contributor: fullname: Sert – volume: 232 year: 2020 ident: bib0035 article-title: Theoretical prediction of 13C NMR spectrum of mixed triglycerides by mean of GIAO calculations to improve vegetable oils analysis publication-title: Chem. Phys. Lipids contributor: fullname: Rotondo – volume: 7 start-page: e07213 year: 2021 ident: bib0038 article-title: Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug publication-title: Heliyon. contributor: fullname: George – volume: 1253 year: 2022 ident: bib0027 article-title: Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo [b] thiophen-2-yl) prop‑2-en-1-one in Trypanosoma cruzi publication-title: J. Mol. Struct. contributor: fullname: Marinho – volume: 1201 year: 2020 ident: bib0040 article-title: Experimental and computational studies of newly synthesized azo dyes based materials publication-title: J. Mol. Struct. contributor: fullname: Tilki – volume: 50 start-page: 41 year: 2020 end-page: 51 ident: bib0046 article-title: A. Thiruvalluvar, Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-3-methyl-r (2), c (6)-bis (p-methoxyphenyl) piperidin-4-one publication-title: J. Chem. Crystallogr. contributor: fullname: Kaur – volume: 131 start-page: 1 year: 2019 end-page: 16 ident: bib0023 article-title: Experimental and computational analysis (DFT method) of some quinoxalinones and benzoxazinones: spectroscopic investigation (FT-IR, FT-Raman, UV–Vis, NMR) publication-title: Journal of Chemical Sciences contributor: fullname: Janković – volume: 895 start-page: 131 year: 2009 end-page: 137 ident: bib0056 article-title: Density functional theory study of structural, vibrational, and thermodynamic properties of crystalline 2, 4-dinitrophenol, 2, 4-dinitroresorcinol, and 4, 6-dinitroresorcinol publication-title: Journal of Molecular Structure: THEOCHEM contributor: fullname: Xiao – volume: 2014 year: 2014 ident: bib0004 article-title: Significance and biological importance of pyrimidine in the microbial world publication-title: Int. J. Med. Chem. contributor: fullname: Agarwal – volume: 1155 start-page: 548 year: 2018 end-page: 560 ident: bib0017 article-title: An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV–Vis, MEP diagrams, NBO, NLO, FMO) of the 1, 5-methanoazocino [4, 3-b] indole core structure publication-title: J. Mol. Struct. contributor: fullname: Serdaroğlu – volume: 51 start-page: 273 year: 2021 end-page: 287 ident: bib0047 article-title: Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-chloro-2, 6-bis (4-chlorophenyl)-3-methylpiperidin-4-one publication-title: J. Chem. Crystallogr. contributor: fullname: Sambandam – volume: 1248 year: 2022 ident: bib0016 article-title: Synthesis, crystal structure, spectroscopic characterization, α-glucosidase inhibition and computational studies of (E)-5-methyl-N′-(pyridin-2-ylmethylene)-1H-pyrazole-3-carbohydrazide publication-title: J. Mol. Struct. contributor: fullname: Mabkhot – volume: 166 start-page: 948 year: 2021 end-page: 966 ident: bib0029 article-title: Biological evaluation, proposed molecular mechanism through docking and molecular dynamic simulation of derivatives of chitosan publication-title: Int. J. Biol. Macromol. contributor: fullname: Khaleghian – volume: 76 start-page: 2833 year: 2022 end-page: 2854 ident: bib0008 article-title: Experimental and theoretical Fourier transform infrared and Raman spectroscopy, density functional theory, antibacterial activity and molecular docking studies on 1-(4-methoxyphenyl)-1H-imidazole publication-title: Chemical Papers contributor: fullname: Erdem – volume: 8 year: 2021 ident: bib0055 article-title: Metal incorporated aminothiazole-derived compounds: synthesis, density function theory analysis, in vitro antibacterial and antioxidant evaluation publication-title: R. Soc. Open. Sci. contributor: fullname: Imran – volume: 76 start-page: 3705 year: 2022 end-page: 3727 ident: bib0059 article-title: Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds publication-title: Chemical Papers contributor: fullname: Zafar – volume: 21 start-page: 1 year: 2015 end-page: 13 ident: bib0061 article-title: Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile publication-title: J. Mol. Model. contributor: fullname: Trossini – volume: 86 start-page: 138 year: 2019 end-page: 146 ident: bib0053 article-title: FT-IR, Raman, NMR, and DFT, TD-DFT/B3LYP Investigations of 1-(Benzyloxy) Urea publication-title: J. Appl. Spectrosc. contributor: fullname: Gökce – volume: 12 start-page: 337 year: 2022 ident: bib0039 article-title: Quantum Computational and Molecular Docking Studies on 2-[(1H-benzimidazol-1-yl)-methyl] benzoic acid publication-title: Crystals. (Basel) contributor: fullname: Spectroscopy – volume: 1252 year: 2022 ident: bib0026 article-title: Study of new Zn (II) Prolinedithiocarbamate as a potential agent for breast cancer: Characterization and molecular docking publication-title: J. Mol. Struct. contributor: fullname: Sari – volume: 1178 start-page: 450 year: 2019 end-page: 457 ident: bib0063 article-title: Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5, 6-dihydrobenzo [h] quinoline-3-carbonitrile publication-title: J. Mol. Struct. contributor: fullname: Ceylan – volume: 4 year: 2022 ident: bib0057 article-title: Computational, Hirshfeld surface, and molecular docking analysis of 2-(((4-methoxyphenyl) imino) methyl)-4-nitrophenol: In-vitro anticancer, antimicrobial, anti-inflammatory, and antioxidant studies publication-title: Results. Chem. contributor: fullname: Hossen – volume: 6 start-page: 4698 year: 2021 end-page: 4718 ident: bib0031 article-title: Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative publication-title: ChemistrySelect. contributor: fullname: Docking – volume: 7 start-page: 3419 year: 2005 end-page: 3425 ident: bib0048 article-title: Infrared spectra of the Cl−–C 2 H 4 and Br−–C 2 H 4 anion dimers publication-title: Physical Chemistry Chemical Physics contributor: fullname: Bieske – volume: 389 year: 2023 ident: bib0052 article-title: Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile: Anti depressant agent publication-title: J. Mol. Liq. contributor: fullname: Muthu – volume: 376 year: 2023 ident: bib0049 article-title: Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3-phenylallylidene) hydrazine: Multiple anti tuberculosis agent publication-title: J. Mol. Liq. contributor: fullname: Muthu – start-page: 1 year: 2023 end-page: 33 ident: bib0041 article-title: Vibrational frequency Analysis, DFT and in Vitro Fungicidal Activity Studies of Biphenyl-4-Carboxylic Acid, 2, 4-Difluorobiphenyl and 4-Acetylbiphenyl-A Comparative Study publication-title: Polycycl. Aromat. Compd. contributor: fullname: Chithambarathanu – volume: 1250 year: 2022 ident: bib0022 article-title: Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide publication-title: J. Mol. Struct. contributor: fullname: Javed – volume: 1199 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0019 article-title: Spectral, thermal, DFT calculations, anticancer and antimicrobial studies for bivalent manganese complexes of pyrano [2, 3-d] pyrimidine derivatives publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2019.126993 contributor: fullname: El-Shwiniy – volume: 1253 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0027 article-title: Synthesis, structural and spectroscopic analysis, and antiproliferative activity of chalcone derivate (E)-1-(4-aminophenyl)-3-(benzo [b] thiophen-2-yl) prop‑2-en-1-one in Trypanosoma cruzi publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2021.132197 contributor: fullname: de Brito – volume: 1178 start-page: 436 year: 2019 ident: 10.1016/j.molstruc.2024.138670_bib0033 article-title: Synthesis, crystal structure, DFT calculations and molecular docking of L-pyroglutamic acid publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2018.10.033 contributor: fullname: Issa – volume: 1252 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0026 article-title: Study of new Zn (II) Prolinedithiocarbamate as a potential agent for breast cancer: Characterization and molecular docking publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2021.132101 contributor: fullname: Irfandi – volume: 1229 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0013 article-title: Propargyl-functionalized single arm allied Anthracene based Schiff bases: Crystal structure, solvatochromism and selective recognition of Fe3+ ion publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2020.129618 contributor: fullname: Singh – volume: 3 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0014 article-title: FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol publication-title: Results. Chem. doi: 10.1016/j.rechem.2021.100096 contributor: fullname: Rajamani – volume: 8 issue: 9 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0055 article-title: Metal incorporated aminothiazole-derived compounds: synthesis, density function theory analysis, in vitro antibacterial and antioxidant evaluation publication-title: R. Soc. Open. Sci. doi: 10.1098/rsos.210910 contributor: fullname: Sumrra – volume: 389 year: 2023 ident: 10.1016/j.molstruc.2024.138670_bib0052 article-title: Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile: Anti depressant agent publication-title: J. Mol. Liq. doi: 10.1016/j.molliq.2023.122937 contributor: fullname: Mishma – volume: 534 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0012 article-title: Evaluation of characterization, biological and computational studies of new Schiff base ligand and some metal (II) complexes publication-title: Inorganica Chim. Acta doi: 10.1016/j.ica.2022.120817 contributor: fullname: Sudha – volume: 51 start-page: 273 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0047 article-title: Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-chloro-2, 6-bis (4-chlorophenyl)-3-methylpiperidin-4-one publication-title: J. Chem. Crystallogr. doi: 10.1007/s10870-020-00852-3 contributor: fullname: Ramalingam – volume: 376 year: 2023 ident: 10.1016/j.molstruc.2024.138670_bib0049 article-title: Solvent potential effects (topological aspects, electron excitation), spectral characterization and biological attributes of NLO active 1-(2, 4-dinitrophenyl)-2-((E)-3-phenylallylidene) hydrazine: Multiple anti tuberculosis agent publication-title: J. Mol. Liq. doi: 10.1016/j.molliq.2023.121439 contributor: fullname: Mishma – volume: 1265 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0020 article-title: Quantum computational, spectroscopic (FT-IR, NMR and UV–Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2, 6-dicarbonyl dichloride publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2022.133374 contributor: fullname: Manhas – volume: 1241 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0051 article-title: Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2021.130558 contributor: fullname: Jeelani – volume: 7 start-page: e07213 issue: 6 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0038 article-title: Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug publication-title: Heliyon. doi: 10.1016/j.heliyon.2021.e07213 contributor: fullname: Saji – volume: 166 start-page: 948 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0029 article-title: Biological evaluation, proposed molecular mechanism through docking and molecular dynamic simulation of derivatives of chitosan publication-title: Int. J. Biol. Macromol. doi: 10.1016/j.ijbiomac.2020.10.252 contributor: fullname: Malekshah – volume: 1156 start-page: 571 year: 2018 ident: 10.1016/j.molstruc.2024.138670_bib0032 article-title: A computational perspective of vibrational and electronic analysis of potential photosensitizer 2-chlorothioxanthone publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2017.12.015 contributor: fullname: Ali – volume: 76 start-page: 2833 issue: 5 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0008 article-title: Experimental and theoretical Fourier transform infrared and Raman spectroscopy, density functional theory, antibacterial activity and molecular docking studies on 1-(4-methoxyphenyl)-1H-imidazole publication-title: Chemical Papers doi: 10.1007/s11696-021-02017-8 contributor: fullname: Kucuk – volume: 6 start-page: 4698 issue: 19 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0031 article-title: Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative publication-title: ChemistrySelect. doi: 10.1002/slct.202100927 contributor: fullname: Gökce – volume: 11 start-page: 492 issue: 4 year: 2013 ident: 10.1016/j.molstruc.2024.138670_bib0060 article-title: Spectral properties of coumarin derivatives in various environments publication-title: Open. Chem. doi: 10.2478/s11532-012-0185-0 contributor: fullname: Holubekova – start-page: 1 year: 2023 ident: 10.1016/j.molstruc.2024.138670_bib0041 article-title: Vibrational frequency Analysis, DFT and in Vitro Fungicidal Activity Studies of Biphenyl-4-Carboxylic Acid, 2, 4-Difluorobiphenyl and 4-Acetylbiphenyl-A Comparative Study publication-title: Polycycl. Aromat. Compd. contributor: fullname: Karpagavalli – volume: 7 start-page: 3419 issue: 19 year: 2005 ident: 10.1016/j.molstruc.2024.138670_bib0048 article-title: Infrared spectra of the Cl−–C 2 H 4 and Br−–C 2 H 4 anion dimers publication-title: Physical Chemistry Chemical Physics doi: 10.1039/b508731g contributor: fullname: Wilson – volume: 1130 start-page: 603 year: 2017 ident: 10.1016/j.molstruc.2024.138670_bib0062 article-title: Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2016.11.026 contributor: fullname: Irfan – volume: 86 start-page: 138 year: 2019 ident: 10.1016/j.molstruc.2024.138670_bib0053 article-title: FT-IR, Raman, NMR, and DFT, TD-DFT/B3LYP Investigations of 1-(Benzyloxy) Urea publication-title: J. Appl. Spectrosc. doi: 10.1007/s10812-019-00794-5 contributor: fullname: Öztürk – volume: 356 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0024 article-title: 4-Phenylbutyric acid based homo-heteroleptic Zn (II) carboxylates: Synthesis, structural elucidation, DNA interaction through spectroscopic and computational methods as well as ALP inhibition study publication-title: J. Mol. Liq. doi: 10.1016/j.molliq.2022.119031 contributor: fullname: Naz – volume: 50 start-page: 41 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0046 article-title: A. Thiruvalluvar, Synthesis, Crystal Structure, DFT Calculations and Hirshfeld Surface Analysis of 3-Chloro-3-methyl-r (2), c (6)-bis (p-methoxyphenyl) piperidin-4-one publication-title: J. Chem. Crystallogr. doi: 10.1007/s10870-018-0759-6 contributor: fullname: Arulraj – volume: 4 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0057 article-title: Computational, Hirshfeld surface, and molecular docking analysis of 2-(((4-methoxyphenyl) imino) methyl)-4-nitrophenol: In-vitro anticancer, antimicrobial, anti-inflammatory, and antioxidant studies publication-title: Results. Chem. contributor: fullname: Islam – volume: 6 start-page: e05783 issue: 12 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0045 article-title: Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3, 6-difluoro-p-xylene, 3, 6-dichloro-p-xylene and 3, 6-dibromo-pxylene: DFT study publication-title: Heliyon. doi: 10.1016/j.heliyon.2020.e05783 contributor: fullname: Bisong – volume: 76 start-page: 3705 issue: 6 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0059 article-title: Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds publication-title: Chemical Papers doi: 10.1007/s11696-022-02123-1 contributor: fullname: Sumrra – volume: 7 start-page: e08209 issue: 10 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0003 article-title: Computational and experimental insight into antituberculosis agent,(E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis publication-title: Heliyon. doi: 10.1016/j.heliyon.2021.e08209 contributor: fullname: Pal – volume: 3 start-page: 1 issue: 1 year: 2012 ident: 10.1016/j.molstruc.2024.138670_bib0034 article-title: Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3, 5-dimethylbenzophenone by ab inito HF and density functional method publication-title: Journal of Atomic and Molecular Sciences doi: 10.4208/jams.042611.051411a contributor: fullname: Chaitanya – volume: 895 start-page: 131 issue: 1-3 year: 2009 ident: 10.1016/j.molstruc.2024.138670_bib0056 article-title: Density functional theory study of structural, vibrational, and thermodynamic properties of crystalline 2, 4-dinitrophenol, 2, 4-dinitroresorcinol, and 4, 6-dinitroresorcinol publication-title: Journal of Molecular Structure: THEOCHEM doi: 10.1016/j.theochem.2008.10.037 contributor: fullname: Zhu – volume: 1248 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0016 article-title: Synthesis, crystal structure, spectroscopic characterization, α-glucosidase inhibition and computational studies of (E)-5-methyl-N′-(pyridin-2-ylmethylene)-1H-pyrazole-3-carbohydrazide publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2021.131506 contributor: fullname: Karrouchi – volume: 1179 start-page: 304 year: 2019 ident: 10.1016/j.molstruc.2024.138670_bib0006 article-title: Synthesis, biological evaluation and DFT calculation of novel pyrazole and pyrimidine derivatives publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2018.11.008 contributor: fullname: Farag – volume: 21 start-page: 1 year: 2015 ident: 10.1016/j.molstruc.2024.138670_bib0061 article-title: Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile publication-title: J. Mol. Model. doi: 10.1007/s00894-015-2689-y contributor: fullname: Garcia – volume: 1178 start-page: 450 year: 2019 ident: 10.1016/j.molstruc.2024.138670_bib0063 article-title: Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5, 6-dihydrobenzo [h] quinoline-3-carbonitrile publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2018.10.001 contributor: fullname: Uzun – volume: 1227 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0005 article-title: Copper-catalyzed one-pot relay synthesis of anthraquinone based pyrimidine derivative as a probe for antioxidant and antidiabetic activity publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2020.129668 contributor: fullname: Zarren – volume: 1155 start-page: 548 year: 2018 ident: 10.1016/j.molstruc.2024.138670_bib0017 article-title: An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV–Vis, MEP diagrams, NBO, NLO, FMO) of the 1, 5-methanoazocino [4, 3-b] indole core structure publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2017.11.032 contributor: fullname: Uludağ – volume: 201 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0011 article-title: Chalcone-and flavone-based novel terpyridine metal complexes: Synthesis, electrochemical, photophysical, photovoltaic and computational studies publication-title: Dyes and Pigments doi: 10.1016/j.dyepig.2022.110248 contributor: fullname: Mughal – start-page: 1 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0009 article-title: Spectroscopic and Molecular Docking Studies of a Novel Biologically Active Heterocyclic Compound 2-Chloro-6-Methoxypyridine-4-Carboxylic Acid by Quantum Computational Method publication-title: Polycycl. Aromat. Compd. contributor: fullname: R – volume: 1201 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0040 article-title: Experimental and computational studies of newly synthesized azo dyes based materials publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2019.127098 contributor: fullname: Tasli – volume: 131 start-page: 1 year: 2019 ident: 10.1016/j.molstruc.2024.138670_bib0023 article-title: Experimental and computational analysis (DFT method) of some quinoxalinones and benzoxazinones: spectroscopic investigation (FT-IR, FT-Raman, UV–Vis, NMR) publication-title: Journal of Chemical Sciences doi: 10.1007/s12039-019-1681-y contributor: fullname: Petronijević – volume: 52 start-page: 1 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0054 article-title: Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3, 4-ethylenedioxythiophene), poly (3, 4-ethylenedioxyselenophene) and their derivatives publication-title: Opt. Quantum. Electron. doi: 10.1007/s11082-020-02492-5 contributor: fullname: Mveme – volume: 118 start-page: e25773 issue: 23 year: 2018 ident: 10.1016/j.molstruc.2024.138670_bib0030 article-title: A DFT study of molecular structure and 1H NMR, IR, and UV–Vis spectrum of Zn (II)-kaempferol complexes: A metal-flavonoid complex showing enhanced anticancer activity publication-title: Int. J. Quantum. Chem. doi: 10.1002/qua.25773 contributor: fullname: De Souza – volume: 12 start-page: 337 issue: 3 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0039 article-title: Quantum Computational and Molecular Docking Studies on 2-[(1H-benzimidazol-1-yl)-methyl] benzoic acid publication-title: Crystals. (Basel) doi: 10.3390/cryst12030337 contributor: fullname: Khanum – volume: 638 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0021 article-title: Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4, 5-dicyanophenyl) amino) ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches publication-title: Colloids and Surfaces A: Physicochemical and Engineering Aspects doi: 10.1016/j.colsurfa.2022.128311 contributor: fullname: Dege – volume: 1257 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0028 article-title: Novel Zinc and Vanadium (V) Hydroquinonate Complexes: Synthesis and Biological Solution Evaluation publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2022.132582 contributor: fullname: Ioannou – volume: 232 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0035 article-title: Theoretical prediction of 13C NMR spectrum of mixed triglycerides by mean of GIAO calculations to improve vegetable oils analysis publication-title: Chem. Phys. Lipids doi: 10.1016/j.chemphyslip.2020.104973 contributor: fullname: Bella – volume: 45 start-page: 143 issue: 1 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0044 article-title: Novel nonperipheral octa-3-hydroxypropylthio substituted metallo-phthalocyanines: Synthesis, characterization, and investigation of their electrochemical, photochemical and computational properties publication-title: Turk. J. Chem. doi: 10.3906/kim-2008-48 contributor: fullname: Kabay – volume: 386 year: 2023 ident: 10.1016/j.molstruc.2024.138670_bib0050 article-title: Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile-anti depressant agent publication-title: J. Mol. Liq. doi: 10.1016/j.molliq.2023.122308 contributor: fullname: Rekha – ident: 10.1016/j.molstruc.2024.138670_bib0042 – volume: 1230 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0015 article-title: Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2020.129820 contributor: fullname: Daghar – volume: 222 year: 2019 ident: 10.1016/j.molstruc.2024.138670_bib0025 article-title: Investigation of molecular structure and solvent/temperature effect on tautomerism in (E)-4, 6-dibromo-3-methoxy-2-[(p-tolylimino) methyl] phenol, a new thermochromic Schiff base, by using XRD, FT-IR, UV–vis, NMR and DFT methods publication-title: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy doi: 10.1016/j.saa.2019.117198 contributor: fullname: Kaştaş – volume: 11 start-page: 13806 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0043 article-title: Computer-based approaches for determining the pharmacological profile of 5-(3-nitro-arylidene)-thiazolidine-2, 4-dione publication-title: Biointerface Res. Appl. Chem doi: 10.33263/BRIAC116.1380613828 contributor: fullname: Sakib – volume: 2014 year: 2014 ident: 10.1016/j.molstruc.2024.138670_bib0004 article-title: Significance and biological importance of pyrimidine in the microbial world publication-title: Int. J. Med. Chem. contributor: fullname: Sharma – volume: 139 start-page: 539 year: 2015 ident: 10.1016/j.molstruc.2024.138670_bib0064 article-title: The spectroscopic (FT-IR, UV–vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene) amino] benzonitrile publication-title: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy doi: 10.1016/j.saa.2014.11.078 contributor: fullname: Demircioğlu – volume: 1091 start-page: 183 year: 2015 ident: 10.1016/j.molstruc.2024.138670_bib0037 article-title: Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino) methyl)-3-methoxyphenol publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2015.02.076 contributor: fullname: Demircioğlu – volume: 86 start-page: 159 year: 2012 ident: 10.1016/j.molstruc.2024.138670_bib0058 publication-title: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy doi: 10.1016/j.saa.2011.09.069 contributor: fullname: Chaitanya – volume: 5 start-page: 41 issue: 1 year: 2023 ident: 10.1016/j.molstruc.2024.138670_bib0018 article-title: Molecular Modeling Based on Time-Dependent Density Functional Theory (TD-DFT) Applied to the UV–Vis Spectra of Natural Compounds publication-title: Chemistry. (Easton) contributor: fullname: Anhaia-Machado – volume: 1218 year: 2020 ident: 10.1016/j.molstruc.2024.138670_bib0007 article-title: Spectroscopic (FT-IR, FT-RAMAN, NMR, UV–Vis) investigations, computational analysis and molecular docking study of 5-bromo-2-hydroxy pyrimidine publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2020.128494 contributor: fullname: Chandralekha – volume: 1250 year: 2022 ident: 10.1016/j.molstruc.2024.138670_bib0022 article-title: Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2021.131890 contributor: fullname: Khanum – volume: 1244 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0002 article-title: Novel isoxazolone based azo dyes: synthesis, characterization, computational, solvatochromic UV–Vis absorption and biological studies publication-title: J. Mol. Struct. contributor: fullname: Manjunatha – volume: 26 start-page: 4424 issue: 15 year: 2021 ident: 10.1016/j.molstruc.2024.138670_bib0010 article-title: Structure-Based Designing, Solvent Less Synthesis of 1, 2, 3, 4-Tetrahydropyrimidine-5-carboxylate Derivatives: A Combined In Vitro and In Silico Screening Approach publication-title: Molecules. doi: 10.3390/molecules26154424 contributor: fullname: Arshad – volume: 1145 start-page: 132 year: 2017 ident: 10.1016/j.molstruc.2024.138670_bib0001 article-title: Synthesis, spectroscopic characterization, DFT optimization and biological activities of Schiff bases and their metal (II) complexes publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2017.05.098 contributor: fullname: Rauf – year: 2004 ident: 10.1016/j.molstruc.2024.138670_bib0036 contributor: fullname: Ignatov |
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Title | Spectroscopic analysis and thermodynamic investigation of Newly Synthesized Novel dihydro-pyrimidine derivatives by using DFT (B3LYP) calculations |
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