Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
Molecular structure, FT-IR, Vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone. [Display omitted] •IR, spectrum and theoretical analysis were reported.•The wavenumbers are calculated theoretically us...
Saved in:
Published in | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 136; pp. 473 - 482 |
---|---|
Main Authors | , , , , , , , , |
Format | Journal Article |
Language | English |
Published |
England
Elsevier B.V
05.02.2015
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Abstract | Molecular structure, FT-IR, Vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone. [Display omitted]
•IR, spectrum and theoretical analysis were reported.•The wavenumbers are calculated theoretically using Gaussian09 software.•The wavenumbers are assigned using PED analysis.•The geometrical parameters are in agreement with XRD data.•Molecular docking studies are reported.
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone have been investigated experimentally and theoretically using Gaussian09 software package. The title compound was optimized using the HF/6-31G(d) (6D, 7F), B3LYP/6-31G (6D, 7F) and B3LYP/6-311++G(d,p) (5D, 7F) calculations. The B3LYP/6-311++G(d,p) (5D, 7F) results and in agreement with experimental infrared bands. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential was also performed. From the MEP it is evident that the negative charge covers the CO group and the positive region is over the rings. First hyperpolarizability is calculated in order to find its role in nonlinear optics. Molecular docking studies suggest that the compound might exhibit inhibitory activity against TPII and may act as anti-neoplastic agent. |
---|---|
AbstractList | The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone have been investigated experimentally and theoretically using Gaussian09 software package. The title compound was optimized using the HF/6-31G(d) (6D, 7F), B3LYP/6-31G (6D, 7F) and B3LYP/6-311++G(d,p) (5D, 7F) calculations. The B3LYP/6-311++G(d,p) (5D, 7F) results and in agreement with experimental infrared bands. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential was also performed. From the MEP it is evident that the negative charge covers the C=O group and the positive region is over the rings. First hyperpolarizability is calculated in order to find its role in nonlinear optics. Molecular docking studies suggest that the compound might exhibit inhibitory activity against TPII and may act as anti-neoplastic agent. Molecular structure, FT-IR, Vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone. [Display omitted] •IR, spectrum and theoretical analysis were reported.•The wavenumbers are calculated theoretically using Gaussian09 software.•The wavenumbers are assigned using PED analysis.•The geometrical parameters are in agreement with XRD data.•Molecular docking studies are reported. The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone have been investigated experimentally and theoretically using Gaussian09 software package. The title compound was optimized using the HF/6-31G(d) (6D, 7F), B3LYP/6-31G (6D, 7F) and B3LYP/6-311++G(d,p) (5D, 7F) calculations. The B3LYP/6-311++G(d,p) (5D, 7F) results and in agreement with experimental infrared bands. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential was also performed. From the MEP it is evident that the negative charge covers the CO group and the positive region is over the rings. First hyperpolarizability is calculated in order to find its role in nonlinear optics. Molecular docking studies suggest that the compound might exhibit inhibitory activity against TPII and may act as anti-neoplastic agent. |
Author | Al-Saadi, Abdulaziz A. Van Alsenoy, Christian Panicker, C. Yohannan Narayana, B. Sapnakumari, M. Fun, H.K. Sarojini, B.K. Mary, Y. Sheena War, Javeed Ahmad |
Author_xml | – sequence: 1 givenname: Y. Sheena surname: Mary fullname: Mary, Y. Sheena organization: Department of Physics, Fatima Mata National College, Kollam, Kerala, India – sequence: 2 givenname: C. Yohannan surname: Panicker fullname: Panicker, C. Yohannan email: cyphyp@rediffmail.com organization: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India – sequence: 3 givenname: M. surname: Sapnakumari fullname: Sapnakumari, M. organization: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India – sequence: 4 givenname: B. surname: Narayana fullname: Narayana, B. organization: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India – sequence: 5 givenname: B.K. surname: Sarojini fullname: Sarojini, B.K. organization: Industrial Chemistry Division, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India – sequence: 6 givenname: Abdulaziz A. surname: Al-Saadi fullname: Al-Saadi, Abdulaziz A. organization: Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia – sequence: 7 givenname: Christian surname: Van Alsenoy fullname: Van Alsenoy, Christian organization: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium – sequence: 8 givenname: Javeed Ahmad surname: War fullname: War, Javeed Ahmad organization: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, MP, India – sequence: 9 givenname: H.K. surname: Fun fullname: Fun, H.K. organization: X-Ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, Penang 11800, Malaysia |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/25448948$$D View this record in MEDLINE/PubMed |
BookMark | eNp9UUuO1DAUtNAg5gMHYIO8BKkdnhM7ccQKRgw9UrdaQjMrhCzHdqbdJHHLTkYKK-7AWbgQJ8Gthl6yeqX3qkpPVZfobPCDReglhYwCLd_usqhUlgNlGdQZlPAEXVBRFaTgvDpLuBAloSzn5-gyxh0AUJHDM3Sec8ZEzcQF-rX2ndVTpwKOY5j0OAW7wDd35PbzAj-6JqjR-UF1WMXoHobeDmNc4OVmvfn94-fqfr3BKl3n6GICBvcnN-P1Nzc8JNfJzNi3mJIvnLxm5EPwvd9v7TB3b0hx2LTd5MNpxRacGLedTfCELsl-Duq77wglc_fVjlt1yOA5etqqLtoXf-cVur_5eHe9JKvNp9vr9yuiWV6MpGVaKW54bVRZ1ABCl03JBdNC6KaqVFULYLaChjeNYZXJyyqva1qUrNG5Al1cIXr01cHHGGwr98H1KsySgjxUIHcyVSAPFUioZaogaV4dNfup6a05Kf5lngjvjgSbPn90NsionR20NS5YPUrj3X_s_wC6A5pA |
CitedBy_id | crossref_primary_10_1016_j_molstruc_2022_133741 crossref_primary_10_1016_j_molstruc_2016_02_018 crossref_primary_10_1080_10406638_2021_1924803 crossref_primary_10_1016_j_molliq_2021_118242 crossref_primary_10_1016_j_molstruc_2016_12_020 crossref_primary_10_1007_s00894_020_04546_7 crossref_primary_10_1016_j_molstruc_2021_130397 crossref_primary_10_1016_j_molstruc_2018_12_067 crossref_primary_10_1016_j_molstruc_2019_01_014 crossref_primary_10_1080_10406638_2021_1988997 crossref_primary_10_1080_07391102_2020_1837677 crossref_primary_10_1007_s00894_021_04835_9 crossref_primary_10_1016_j_molstruc_2019_07_110 crossref_primary_10_1080_10406638_2022_2041678 crossref_primary_10_1007_s10876_021_02106_4 crossref_primary_10_1007_s11696_021_01579_x crossref_primary_10_1016_j_saa_2020_118333 crossref_primary_10_1080_10406638_2019_1624974 crossref_primary_10_1007_s00894_021_04800_6 crossref_primary_10_1016_j_molstruc_2017_12_018 crossref_primary_10_1080_10406638_2020_1747097 crossref_primary_10_1016_j_saa_2020_119265 crossref_primary_10_1016_j_ijbiomac_2023_124894 crossref_primary_10_1016_j_molstruc_2017_10_024 crossref_primary_10_1016_j_molstruc_2018_09_019 crossref_primary_10_1080_10406638_2019_1709083 crossref_primary_10_1016_j_molstruc_2022_134009 crossref_primary_10_1016_j_molstruc_2017_09_078 crossref_primary_10_1016_j_molstruc_2019_127035 crossref_primary_10_1002_jcc_27215 crossref_primary_10_1016_j_molliq_2021_117439 crossref_primary_10_1016_j_saa_2016_11_046 crossref_primary_10_1016_j_molstruc_2020_128005 crossref_primary_10_1016_j_saa_2021_120233 crossref_primary_10_1080_10406638_2021_2006248 crossref_primary_10_1002_slct_202000608 crossref_primary_10_1016_j_optmat_2019_109614 crossref_primary_10_1016_j_molstruc_2022_133070 crossref_primary_10_1007_s00894_020_04528_9 crossref_primary_10_1016_j_molstruc_2016_09_024 crossref_primary_10_1080_10406638_2021_2020136 crossref_primary_10_1016_j_heliyon_2019_e02175 crossref_primary_10_1080_07391102_2022_2053742 crossref_primary_10_1080_10406638_2021_1946570 crossref_primary_10_1007_s10904_017_0567_z crossref_primary_10_1016_j_molstruc_2020_128492 crossref_primary_10_1080_10406638_2020_1827270 crossref_primary_10_1016_j_saa_2020_119329 crossref_primary_10_1016_j_molstruc_2016_01_069 crossref_primary_10_1016_j_molliq_2020_113924 crossref_primary_10_1080_07391102_2021_1914172 crossref_primary_10_1080_10406638_2019_1699836 crossref_primary_10_1016_j_molliq_2021_115582 crossref_primary_10_1007_s42452_021_04188_1 crossref_primary_10_1016_j_molliq_2020_112871 crossref_primary_10_1007_s11696_019_01047_7 crossref_primary_10_1016_j_jcrysgro_2015_11_028 crossref_primary_10_1007_s11664_024_10954_9 crossref_primary_10_1016_j_cdc_2020_100588 crossref_primary_10_1080_07391102_2021_1891971 crossref_primary_10_1016_j_cdc_2020_100625 crossref_primary_10_1016_j_saa_2022_122217 crossref_primary_10_1007_s11224_020_01616_7 crossref_primary_10_1016_j_heliyon_2020_e05182 crossref_primary_10_1080_10406638_2020_1852267 crossref_primary_10_1080_22297928_2021_1934538 crossref_primary_10_1016_j_saa_2020_119012 |
Cites_doi | 10.1007/s002149900013 10.1002/(SICI)1097-0134(19991101)37:2<228::AID-PROT8>3.0.CO;2-8 10.1016/j.saa.2010.12.067 10.1016/j.bmcl.2006.06.021 10.1002/jrs.2159 10.1016/S0166-1280(02)00419-0 10.1016/j.bmcl.2005.08.040 10.1016/S0166-1280(02)00107-0 10.1016/j.saa.2013.10.120 10.1007/BF00048092 10.4314/tjpr.v7i2.14664 10.1021/ja983494x 10.1063/1.450348 10.1002/qua.560560853 10.1080/00268970903535491 10.1021/ja00364a005 10.1007/0-306-46857-3 10.1016/j.ejmech.2005.03.015 10.1016/j.saa.2012.03.014 10.1080/14756360802447917 10.1016/S0031-8914(34)90011-2 10.1016/j.bmcl.2007.12.043 10.1515/9783110177701 10.1016/S0065-3276(08)60236-1 10.1016/j.saa.2012.07.006 10.1016/j.bmc.2004.12.050 10.1016/j.saa.2006.08.026 10.1016/j.saa.2007.12.041 10.2174/1570163053175439 10.1016/j.bmc.2008.02.055 10.1016/j.saa.2013.08.016 10.1021/jp051349h 10.1073/pnas.83.22.8440 10.1021/jp952094i 10.1016/S0960-894X(02)00699-6 10.1021/jm0407714 10.1016/S0223-5234(01)01243-0 10.1016/j.saa.2013.09.097 10.1093/bioinformatics/16.8.747 10.1016/j.saa.2010.04.017 10.1002/jrs.2393 10.1016/j.bmcl.2011.05.061 10.1016/S0022-328X(99)00202-8 |
ContentType | Journal Article |
Copyright | 2014 Elsevier B.V. Copyright © 2014 Elsevier B.V. All rights reserved. |
Copyright_xml | – notice: 2014 Elsevier B.V. – notice: Copyright © 2014 Elsevier B.V. All rights reserved. |
DBID | CGR CUY CVF ECM EIF NPM AAYXX CITATION |
DOI | 10.1016/j.saa.2014.09.060 |
DatabaseName | Medline MEDLINE MEDLINE (Ovid) MEDLINE MEDLINE PubMed CrossRef |
DatabaseTitle | MEDLINE Medline Complete MEDLINE with Full Text PubMed MEDLINE (Ovid) CrossRef |
DatabaseTitleList | MEDLINE |
Database_xml | – sequence: 1 dbid: NPM name: PubMed url: https://proxy.k.utb.cz/login?url=http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database – sequence: 2 dbid: EIF name: MEDLINE url: https://proxy.k.utb.cz/login?url=https://www.webofscience.com/wos/medline/basic-search sourceTypes: Index Database |
DeliveryMethod | fulltext_linktorsrc |
Discipline | Chemistry Physics |
EISSN | 1873-3557 |
EndPage | 482 |
ExternalDocumentID | 10_1016_j_saa_2014_09_060 25448948 S1386142514014188 |
Genre | Research Support, Non-U.S. Gov't Journal Article |
GroupedDBID | --- --K --M .~1 0R~ 123 1B1 1~. 1~5 4.4 457 4G. 5VS 7-5 71M 8P~ AACTN AAEDT AAEDW AAIAV AAIKJ AAKOC AALRI AAOAW AAQFI AARLI AAXUO ABMAC ABYKQ ACDAQ ACRLP ADBBV ADECG ADEZE AEBSH AEKER AFKWA AFTJW AFZHZ AGHFR AGUBO AGYEJ AIEXJ AIKHN AITUG AJBFU AJOXV AJSZI ALMA_UNASSIGNED_HOLDINGS AMFUW AMRAJ AXJTR BKOJK BLXMC CS3 EBS EFJIC EFLBG EJD EO8 EO9 EP2 EP3 F5P FDB FEDTE FIRID FLBIZ FNPLU FYGXN G-Q GBLVA HVGLF IHE J1W KOM M41 MO0 N9A O-L O9- OAUVE OZT P-8 P-9 P2P PC. Q38 RIG RNS ROL RPZ SCB SDF SDG SDP SES SPC SPCBC SSK SSZ T5K WH7 XPP ZMT ~G- CGR CUY CVF ECM EIF NPM 1RT 53G 6TJ AAQXK AAXKI AAYXX ABFNM ABXDB ACNNM ADMUD AFJKZ ASPBG AVWKF AZFZN CITATION FGOYB HZ~ M36 R2- SEW UHS |
ID | FETCH-LOGICAL-c423t-f4caa5d59da639008c6b6584c88cb77a79804e70b5bbd47d2672991364bc2a0c3 |
IEDL.DBID | .~1 |
ISSN | 1386-1425 |
IngestDate | Thu Sep 26 16:17:18 EDT 2024 Sat Sep 18 03:31:27 EDT 2021 Fri Feb 23 02:28:08 EST 2024 |
IsPeerReviewed | true |
IsScholarly | true |
Keywords | FT-IR MEP DFT Pyrazoline Molecular docking |
Language | English |
License | Copyright © 2014 Elsevier B.V. All rights reserved. |
LinkModel | DirectLink |
MergedId | FETCHMERGED-LOGICAL-c423t-f4caa5d59da639008c6b6584c88cb77a79804e70b5bbd47d2672991364bc2a0c3 |
PMID | 25448948 |
PageCount | 10 |
ParticipantIDs | crossref_primary_10_1016_j_saa_2014_09_060 pubmed_primary_25448948 elsevier_sciencedirect_doi_10_1016_j_saa_2014_09_060 |
PublicationCentury | 2000 |
PublicationDate | 2015-02-05 |
PublicationDateYYYYMMDD | 2015-02-05 |
PublicationDate_xml | – month: 02 year: 2015 text: 2015-02-05 day: 05 |
PublicationDecade | 2010 |
PublicationPlace | England |
PublicationPlace_xml | – name: England |
PublicationTitle | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
PublicationTitleAlternate | Spectrochim Acta A Mol Biomol Spectrosc |
PublicationYear | 2015 |
Publisher | Elsevier B.V |
Publisher_xml | – name: Elsevier B.V |
References | Abid, Azam (b0035) 2005; 40 Mary, Varghese, Panicker, Ertan, Yildiz, Temiz-Arpaci (b0145) 2008; 71 Lagunin, Stepanchikova, Filimonov, Poroikov (b0310) 2000; 16 Sahu, Banerjee, Samantray, Behera, Azam (b0020) 2008; 7 Joseph, Varghese, Panicker, Thiesmann, Viswanathan, Van Alsenoy, Manojkumar (b0185) 2014; 117 Scrocco, Tomasi (b0190) 1979; 11 J.M.L. Martin, C. Van Alsenoy, GAR2PED, A Program to Obtain a Potenital Energy Distribution from a Gaussian Archive Record, University of Antwertp, Belgium, 2007. Kelinman (b0235) 1977; 126 Xia, Xu, Sun, Fan, Fan, Bi, Zhang, Yang (b0280) 2006; 25 Trott, Olson (b0320) 2010; 31 Rajendra, Lakshmana, Prasoona, Murali, Ravi (b0005) 2005; 15 Yar, Bakht, Siddiqui, Abdullah, Clercq (b0065) 2009; 24 Manna, Chimenti, Bolasco, Secci, Bizzarri, Befani (b0070) 2002; 12 Yar, Siddiqui, Ali (b0075) 2006; 16 Varghese, Panicker, Pillai, Mary, Raju, Manojkumar, Bielenica, Van Alsenoy (b0130) 2010; 76 A.F. Holleman, E. Wiberg, N. Wiberg, in: W. de Gruyter (Ed.) Lehrburch der Anorganischen Chemie, Berlin, New York, 2007. Scrocco, Tomasi (b0205) 1973; 42 Panicker, Ambujakshan, Varghese, Mathew, Ganguli, Nanda, Van Alsenoy (b0175) 2009; 40 Luque, Lopez, Orozco (b0195) 2000; 103 Zampieri, Mamolo, Laurini, Scialino (b0080) 2008; 16 Parr, Pearson (b0295) 1983; 105 Klimova, Marcos, Klimova, Cecilio, Ruben, Lena (b0085) 1999; 585 Belletete, Morin, Leclerc, Durocher (b0270) 2005; 109A Abid, Azam (b0030) 2005; 13 Fun, Loh, Sapnakumari, Narayana, Sarojini (b0090) 2012; E68 Sahoo, Parida, Sinha, Venkatesan (b0015) 2011; 1 Bach, Anderle, Fuhrmann, Wendroff (b0265) 1996; 100 Sangeetha, Govindarajan, Kanagathara, Marchewka, Gunasekaran, Anbalagan (b0240) 2014; 118 Choo, Kim, Joo, Kwon (b0260) 2002; 587 Muthu, Prabakaran (b0245) 2014; 121 Politzer, Murray (b0200) 1991; vol. 2 Dennington, Keith, Millam (b0110) 2009 Swamy, Agasimundin (b0010) 2009; 18 Socrates (b0125) 1981 Parr, Szentpaly, Liu (b0290) 1999; 121 Anto, Panicker, Varghese, Philip, Temiz-Arpaci, Tekiner-Gulbas, Yildiz (b0140) 2007; 67 J.B. Foresman, in: E. Frisch (Ed.), Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian Inc., Pittsburg, PA, 1996. Amir, Kumar, Khan (b0040) 2008; 18 Mary, Raju, Yildiz, Temiz-Arpaci, Nogueira, Granadeiro, Van Alsenoy (b0300) 2012; 96 Zhenminga, Hepinga, Yufanga, Dianshenga, Bob (b0275) 2011; 78 Binil, Mary, Varghese, Panicker, Anoop, Manojkumar (b0095) 2012; 94 H. Kobinyi, G. Folkers, Y.C. Martin, 3D QSAR in Drug Desig, vol. 3, Recent Advances, Kluwer Academic Publishers, 1998. Roeges (b0120) 1994 Varsanyi (b0180) 1974 Mishra, Siddiqui, Rahman, Shaharyar (b0045) 2010; 8 Bashir, Ovais, Yaseen, Hamid, Alam, Samim (b0055) 2011; 21 Mondal, Jana, Mahanti, Kanthal, Banerjee (b0025) 2009; 3 Palaska, Aytemira, Uzbay, Erola (b0050) 2001; 36 Thanthiriwatte, de Silva (b0230) 2002; 617 Zwelling (b0315) 1985; 4 Adant, Dupuis, Bredas (b0250) 2004; 56 Genc, Dege, Cetin, Cansiz, Sekerci, Dincer (b0165) 2004; E60 Panicker, Varghese, Madhavan, Mathew, Vinsova, Alsenoy, Mary, Mary (b0160) 2009; 40 Nakanishi (b0150) 1962 E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO version 3.1, Gaussian Inc., Pittsburg, PA. Kramer, Rarey, Lengauer (b0325) 1999; 37 Moro, Bacilieri, Ferrari, Spalluto (b0215) 2005; 2 Koopmans (b0285) 1993; 1 Colthup, Daly, Wiberly (b0135) 1990 Gaussian 09, Revision D.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingfor d CT, 2013. Sekino, Bartlett (b0220) 1986; 84 Camacho, Leon, Entrena (b0060) 2004; 47 Tanak, Koysal, Onver, Yavuz, Isik, Sancak (b0170) 2010; 108 Pearson (b0225) 1986; 83 Silverstein, Bassler, Morril (b0155) 1991 Kramer (10.1016/j.saa.2014.09.060_b0325) 1999; 37 Mary (10.1016/j.saa.2014.09.060_b0300) 2012; 96 Fun (10.1016/j.saa.2014.09.060_b0090) 2012; E68 Moro (10.1016/j.saa.2014.09.060_b0215) 2005; 2 Choo (10.1016/j.saa.2014.09.060_b0260) 2002; 587 Bach (10.1016/j.saa.2014.09.060_b0265) 1996; 100 Bashir (10.1016/j.saa.2014.09.060_b0055) 2011; 21 Parr (10.1016/j.saa.2014.09.060_b0295) 1983; 105 Zwelling (10.1016/j.saa.2014.09.060_b0315) 1985; 4 Mary (10.1016/j.saa.2014.09.060_b0145) 2008; 71 Lagunin (10.1016/j.saa.2014.09.060_b0310) 2000; 16 Xia (10.1016/j.saa.2014.09.060_b0280) 2006; 25 Colthup (10.1016/j.saa.2014.09.060_b0135) 1990 Luque (10.1016/j.saa.2014.09.060_b0195) 2000; 103 Abid (10.1016/j.saa.2014.09.060_b0030) 2005; 13 Klimova (10.1016/j.saa.2014.09.060_b0085) 1999; 585 Pearson (10.1016/j.saa.2014.09.060_b0225) 1986; 83 Tanak (10.1016/j.saa.2014.09.060_b0170) 2010; 108 Socrates (10.1016/j.saa.2014.09.060_b0125) 1981 Zampieri (10.1016/j.saa.2014.09.060_b0080) 2008; 16 10.1016/j.saa.2014.09.060_b0210 Sekino (10.1016/j.saa.2014.09.060_b0220) 1986; 84 Anto (10.1016/j.saa.2014.09.060_b0140) 2007; 67 10.1016/j.saa.2014.09.060_b0255 Rajendra (10.1016/j.saa.2014.09.060_b0005) 2005; 15 Abid (10.1016/j.saa.2014.09.060_b0035) 2005; 40 Binil (10.1016/j.saa.2014.09.060_b0095) 2012; 94 Scrocco (10.1016/j.saa.2014.09.060_b0205) 1973; 42 Koopmans (10.1016/j.saa.2014.09.060_b0285) 1993; 1 Belletete (10.1016/j.saa.2014.09.060_b0270) 2005; 109A Roeges (10.1016/j.saa.2014.09.060_b0120) 1994 Politzer (10.1016/j.saa.2014.09.060_b0200) 1991; vol. 2 Muthu (10.1016/j.saa.2014.09.060_b0245) 2014; 121 Palaska (10.1016/j.saa.2014.09.060_b0050) 2001; 36 Manna (10.1016/j.saa.2014.09.060_b0070) 2002; 12 10.1016/j.saa.2014.09.060_b0100 Parr (10.1016/j.saa.2014.09.060_b0290) 1999; 121 Trott (10.1016/j.saa.2014.09.060_b0320) 2010; 31 Mishra (10.1016/j.saa.2014.09.060_b0045) 2010; 8 Dennington (10.1016/j.saa.2014.09.060_b0110) 2009 Yar (10.1016/j.saa.2014.09.060_b0065) 2009; 24 Swamy (10.1016/j.saa.2014.09.060_b0010) 2009; 18 Panicker (10.1016/j.saa.2014.09.060_b0175) 2009; 40 Adant (10.1016/j.saa.2014.09.060_b0250) 2004; 56 Kelinman (10.1016/j.saa.2014.09.060_b0235) 1977; 126 Thanthiriwatte (10.1016/j.saa.2014.09.060_b0230) 2002; 617 Panicker (10.1016/j.saa.2014.09.060_b0160) 2009; 40 Varghese (10.1016/j.saa.2014.09.060_b0130) 2010; 76 Sangeetha (10.1016/j.saa.2014.09.060_b0240) 2014; 118 Varsanyi (10.1016/j.saa.2014.09.060_b0180) 1974 Sahu (10.1016/j.saa.2014.09.060_b0020) 2008; 7 Silverstein (10.1016/j.saa.2014.09.060_b0155) 1991 Nakanishi (10.1016/j.saa.2014.09.060_b0150) 1962 Genc (10.1016/j.saa.2014.09.060_b0165) 2004; E60 Mondal (10.1016/j.saa.2014.09.060_b0025) 2009; 3 Yar (10.1016/j.saa.2014.09.060_b0075) 2006; 16 10.1016/j.saa.2014.09.060_b0115 Zhenminga (10.1016/j.saa.2014.09.060_b0275) 2011; 78 10.1016/j.saa.2014.09.060_b0305 Joseph (10.1016/j.saa.2014.09.060_b0185) 2014; 117 Camacho (10.1016/j.saa.2014.09.060_b0060) 2004; 47 10.1016/j.saa.2014.09.060_b0105 Amir (10.1016/j.saa.2014.09.060_b0040) 2008; 18 Scrocco (10.1016/j.saa.2014.09.060_b0190) 1979; 11 Sahoo (10.1016/j.saa.2014.09.060_b0015) 2011; 1 |
References_xml | – volume: 21 start-page: 4301 year: 2011 end-page: 4305 ident: b0055 publication-title: Bioorg. Med. Chem. Lett. contributor: fullname: Samim – volume: 78 start-page: 1143 year: 2011 end-page: 1148 ident: b0275 publication-title: Spectrochim. Acta A contributor: fullname: Bob – volume: E60 start-page: o1580 year: 2004 end-page: o1582 ident: b0165 publication-title: Acta Cryst. contributor: fullname: Dincer – volume: 40 start-page: 527 year: 2009 end-page: 536 ident: b0175 publication-title: J. Raman Spectrosc. contributor: fullname: Van Alsenoy – volume: 31 start-page: 455 year: 2010 end-page: 461 ident: b0320 publication-title: J. Comput. Chem. contributor: fullname: Olson – volume: 8 start-page: 1 year: 2010 end-page: 10 ident: b0045 publication-title: Chem. Sci. J. contributor: fullname: Shaharyar – volume: 47 start-page: 5641 year: 2004 end-page: 5650 ident: b0060 publication-title: J. Med. Chem. contributor: fullname: Entrena – volume: 3 start-page: 8 year: 2009 end-page: 11 ident: b0025 publication-title: Int. J. Pharm. Sci. Tech. contributor: fullname: Banerjee – volume: 108 start-page: 127 year: 2010 end-page: 139 ident: b0170 publication-title: Mol. Phys. contributor: fullname: Sancak – year: 1974 ident: b0180 article-title: Assignments of Vibrational Spectra of Seven Hundred Benzene derivatives contributor: fullname: Varsanyi – volume: 4 start-page: 263 year: 1985 end-page: 276 ident: b0315 publication-title: Cancer Metastasis Rev. contributor: fullname: Zwelling – year: 1991 ident: b0155 article-title: Spectrometric Identification of Organic Compounds contributor: fullname: Morril – volume: 11 start-page: 115 year: 1979 end-page: 121 ident: b0190 publication-title: Adv. Quantum Chem. contributor: fullname: Tomasi – volume: 94 start-page: 101 year: 2012 end-page: 109 ident: b0095 publication-title: Spectrochim. Acta contributor: fullname: Manojkumar – volume: 42 start-page: 95 year: 1973 end-page: 170 ident: b0205 publication-title: Curr. Chem. contributor: fullname: Tomasi – volume: 25 start-page: 197 year: 2006 end-page: 203 ident: b0280 publication-title: Chin. J. Struct. Chem. contributor: fullname: Yang – volume: 16 start-page: 4516 year: 2008 end-page: 4522 ident: b0080 publication-title: Bioorg. Med. Chem. contributor: fullname: Scialino – volume: 1 start-page: 458 year: 2011 end-page: 464 ident: b0015 publication-title: Int. J. Res. Pharm. Chem. contributor: fullname: Venkatesan – volume: 7 start-page: 961 year: 2008 end-page: 968 ident: b0020 publication-title: Trop. J. Pharm. Res. contributor: fullname: Azam – year: 1990 ident: b0135 article-title: Introduction to IR and Raman spectroscopy contributor: fullname: Wiberly – volume: 84 start-page: 2726 year: 1986 end-page: 2733 ident: b0220 publication-title: J. Chem. Phys. contributor: fullname: Bartlett – volume: 15 start-page: 5030 year: 2005 end-page: 5034 ident: b0005 publication-title: Bioorg. Med. Chem. Lett. contributor: fullname: Ravi – year: 1994 ident: b0120 article-title: A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures contributor: fullname: Roeges – volume: 100 start-page: 4135 year: 1996 ident: b0265 publication-title: J. Phys. Chem. contributor: fullname: Wendroff – volume: 109A start-page: 6953 year: 2005 ident: b0270 publication-title: J. Phys. Chem. contributor: fullname: Durocher – volume: 37 start-page: 228 year: 1999 end-page: 241 ident: b0325 publication-title: Proteins Struct. Funct. Genet. contributor: fullname: Lengauer – volume: 71 start-page: 566 year: 2008 end-page: 571 ident: b0145 publication-title: Spectrochim. Acta contributor: fullname: Temiz-Arpaci – volume: vol. 2 year: 1991 ident: b0200 publication-title: Theoretical Biochemistry and Molecular Biophysics: A Comprehensive Survey. Protein contributor: fullname: Murray – volume: 18 start-page: 918 year: 2008 end-page: 922 ident: b0040 publication-title: Bioorg. Med. Chem. Lett. contributor: fullname: Khan – volume: 96 start-page: 617 year: 2012 end-page: 625 ident: b0300 publication-title: Spectrochim. Acta A contributor: fullname: Van Alsenoy – volume: 103 start-page: 343 year: 2000 end-page: 345 ident: b0195 publication-title: Theor. Chem. Acc. contributor: fullname: Orozco – volume: 12 start-page: 3629 year: 2002 end-page: 3633 ident: b0070 publication-title: Bioorg. Med. Chem. Lett. contributor: fullname: Befani – volume: 1 start-page: 104 year: 1993 end-page: 113 ident: b0285 publication-title: Physica contributor: fullname: Koopmans – volume: 18 start-page: 275 year: 2009 end-page: 278 ident: b0010 publication-title: Ind. J. Het. Chem. contributor: fullname: Agasimundin – volume: 40 start-page: 935 year: 2005 end-page: 942 ident: b0035 publication-title: Eur. J. Med. Chem. contributor: fullname: Azam – volume: 121 start-page: 420 year: 2014 end-page: 429 ident: b0245 publication-title: Spectrochim. Acta A contributor: fullname: Prabakaran – volume: 40 start-page: 2176 year: 2009 end-page: 2186 ident: b0160 publication-title: J. Raman Spectrosc. contributor: fullname: Mary – volume: 118 start-page: 1025 year: 2014 end-page: 1037 ident: b0240 publication-title: Spectrochim. Acta A contributor: fullname: Anbalagan – volume: 16 start-page: 747 year: 2000 end-page: 748 ident: b0310 publication-title: Bioinformatics contributor: fullname: Poroikov – volume: 117 start-page: 413 year: 2014 end-page: 423 ident: b0185 publication-title: Spectrochim. Acta contributor: fullname: Manojkumar – volume: 13 start-page: 2213 year: 2005 end-page: 2220 ident: b0030 publication-title: Bioorg. Med. Chem. contributor: fullname: Azam – volume: 76 start-page: 513 year: 2010 end-page: 522 ident: b0130 publication-title: Spectrochim. Acta contributor: fullname: Van Alsenoy – volume: 67 start-page: 744 year: 2007 end-page: 749 ident: b0140 publication-title: Spectrochim. Acta contributor: fullname: Yildiz – volume: 126 start-page: 1962 year: 1977 end-page: 1979 ident: b0235 publication-title: Phys. Rev. contributor: fullname: Kelinman – volume: 83 start-page: 8440 year: 1986 end-page: 8441 ident: b0225 publication-title: Proc. Natl. Acad. Sci. contributor: fullname: Pearson – volume: 121 start-page: 1922 year: 1999 end-page: 1924 ident: b0290 publication-title: J. Am. Chem. Soc. contributor: fullname: Liu – volume: 105 start-page: 7512 year: 1983 end-page: 7516 ident: b0295 publication-title: J. Am. Chem. Soc. contributor: fullname: Pearson – volume: 16 start-page: 4571 year: 2006 end-page: 4574 ident: b0075 publication-title: Bioorg. Med. Chem. Lett. contributor: fullname: Ali – volume: 585 start-page: 106 year: 1999 end-page: 114 ident: b0085 publication-title: J. Organomet. Chem. contributor: fullname: Lena – volume: 24 start-page: 876 year: 2009 end-page: 882 ident: b0065 publication-title: J. Enzym. Inhib. Med. Chem. contributor: fullname: Clercq – volume: 587 start-page: 1 year: 2002 end-page: 8 ident: b0260 publication-title: J. Mol. Struct. Theochem. contributor: fullname: Kwon – volume: E68 year: 2012 ident: b0090 publication-title: Acta Cryst. contributor: fullname: Sarojini – year: 2009 ident: b0110 article-title: GaussView, Version 5 contributor: fullname: Millam – year: 1981 ident: b0125 article-title: Infrared Characteristic Group Frequencies contributor: fullname: Socrates – volume: 56 start-page: 497 year: 2004 end-page: 507 ident: b0250 publication-title: Int. J. Quantum Chem. contributor: fullname: Bredas – year: 1962 ident: b0150 article-title: Infrared Absorption Spectroscopy Practical contributor: fullname: Nakanishi – volume: 36 start-page: 539 year: 2001 end-page: 543 ident: b0050 publication-title: Eur. J. Med. Chem. contributor: fullname: Erola – volume: 2 start-page: 13 year: 2005 end-page: 21 ident: b0215 publication-title: Curr. Drug. Discov. Technol. contributor: fullname: Spalluto – volume: 617 start-page: 169 year: 2002 end-page: 175 ident: b0230 publication-title: J. Mol. Struct. Theochem. contributor: fullname: de Silva – year: 1994 ident: 10.1016/j.saa.2014.09.060_b0120 contributor: fullname: Roeges – volume: 103 start-page: 343 year: 2000 ident: 10.1016/j.saa.2014.09.060_b0195 publication-title: Theor. Chem. Acc. doi: 10.1007/s002149900013 contributor: fullname: Luque – volume: E68 year: 2012 ident: 10.1016/j.saa.2014.09.060_b0090 publication-title: Acta Cryst. contributor: fullname: Fun – volume: 37 start-page: 228 year: 1999 ident: 10.1016/j.saa.2014.09.060_b0325 publication-title: Proteins Struct. Funct. Genet. doi: 10.1002/(SICI)1097-0134(19991101)37:2<228::AID-PROT8>3.0.CO;2-8 contributor: fullname: Kramer – ident: 10.1016/j.saa.2014.09.060_b0115 – volume: 78 start-page: 1143 year: 2011 ident: 10.1016/j.saa.2014.09.060_b0275 publication-title: Spectrochim. Acta A doi: 10.1016/j.saa.2010.12.067 contributor: fullname: Zhenminga – ident: 10.1016/j.saa.2014.09.060_b0105 – volume: 42 start-page: 95 year: 1973 ident: 10.1016/j.saa.2014.09.060_b0205 publication-title: Curr. Chem. contributor: fullname: Scrocco – volume: 16 start-page: 4571 year: 2006 ident: 10.1016/j.saa.2014.09.060_b0075 publication-title: Bioorg. Med. Chem. Lett. doi: 10.1016/j.bmcl.2006.06.021 contributor: fullname: Yar – volume: 40 start-page: 527 year: 2009 ident: 10.1016/j.saa.2014.09.060_b0175 publication-title: J. Raman Spectrosc. doi: 10.1002/jrs.2159 contributor: fullname: Panicker – volume: 617 start-page: 169 year: 2002 ident: 10.1016/j.saa.2014.09.060_b0230 publication-title: J. Mol. Struct. Theochem. doi: 10.1016/S0166-1280(02)00419-0 contributor: fullname: Thanthiriwatte – volume: 15 start-page: 5030 year: 2005 ident: 10.1016/j.saa.2014.09.060_b0005 publication-title: Bioorg. Med. Chem. Lett. doi: 10.1016/j.bmcl.2005.08.040 contributor: fullname: Rajendra – volume: 587 start-page: 1 year: 2002 ident: 10.1016/j.saa.2014.09.060_b0260 publication-title: J. Mol. Struct. Theochem. doi: 10.1016/S0166-1280(02)00107-0 contributor: fullname: Choo – volume: 121 start-page: 420 year: 2014 ident: 10.1016/j.saa.2014.09.060_b0245 publication-title: Spectrochim. Acta A doi: 10.1016/j.saa.2013.10.120 contributor: fullname: Muthu – year: 1991 ident: 10.1016/j.saa.2014.09.060_b0155 contributor: fullname: Silverstein – volume: 4 start-page: 263 year: 1985 ident: 10.1016/j.saa.2014.09.060_b0315 publication-title: Cancer Metastasis Rev. doi: 10.1007/BF00048092 contributor: fullname: Zwelling – volume: 7 start-page: 961 year: 2008 ident: 10.1016/j.saa.2014.09.060_b0020 publication-title: Trop. J. Pharm. Res. doi: 10.4314/tjpr.v7i2.14664 contributor: fullname: Sahu – volume: 121 start-page: 1922 year: 1999 ident: 10.1016/j.saa.2014.09.060_b0290 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja983494x contributor: fullname: Parr – volume: 1 start-page: 458 year: 2011 ident: 10.1016/j.saa.2014.09.060_b0015 publication-title: Int. J. Res. Pharm. Chem. contributor: fullname: Sahoo – volume: 84 start-page: 2726 year: 1986 ident: 10.1016/j.saa.2014.09.060_b0220 publication-title: J. Chem. Phys. doi: 10.1063/1.450348 contributor: fullname: Sekino – volume: 56 start-page: 497 year: 2004 ident: 10.1016/j.saa.2014.09.060_b0250 publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.560560853 contributor: fullname: Adant – volume: 108 start-page: 127 year: 2010 ident: 10.1016/j.saa.2014.09.060_b0170 publication-title: Mol. Phys. doi: 10.1080/00268970903535491 contributor: fullname: Tanak – volume: 105 start-page: 7512 year: 1983 ident: 10.1016/j.saa.2014.09.060_b0295 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00364a005 contributor: fullname: Parr – ident: 10.1016/j.saa.2014.09.060_b0210 doi: 10.1007/0-306-46857-3 – volume: 25 start-page: 197 year: 2006 ident: 10.1016/j.saa.2014.09.060_b0280 publication-title: Chin. J. Struct. Chem. contributor: fullname: Xia – volume: 40 start-page: 935 year: 2005 ident: 10.1016/j.saa.2014.09.060_b0035 publication-title: Eur. J. Med. Chem. doi: 10.1016/j.ejmech.2005.03.015 contributor: fullname: Abid – volume: 94 start-page: 101 year: 2012 ident: 10.1016/j.saa.2014.09.060_b0095 publication-title: Spectrochim. Acta doi: 10.1016/j.saa.2012.03.014 contributor: fullname: Binil – volume: 24 start-page: 876 year: 2009 ident: 10.1016/j.saa.2014.09.060_b0065 publication-title: J. Enzym. Inhib. Med. Chem. doi: 10.1080/14756360802447917 contributor: fullname: Yar – volume: 1 start-page: 104 year: 1993 ident: 10.1016/j.saa.2014.09.060_b0285 publication-title: Physica doi: 10.1016/S0031-8914(34)90011-2 contributor: fullname: Koopmans – volume: 18 start-page: 918 year: 2008 ident: 10.1016/j.saa.2014.09.060_b0040 publication-title: Bioorg. Med. Chem. Lett. doi: 10.1016/j.bmcl.2007.12.043 contributor: fullname: Amir – volume: 18 start-page: 275 year: 2009 ident: 10.1016/j.saa.2014.09.060_b0010 publication-title: Ind. J. Het. Chem. contributor: fullname: Swamy – ident: 10.1016/j.saa.2014.09.060_b0255 – ident: 10.1016/j.saa.2014.09.060_b0100 – ident: 10.1016/j.saa.2014.09.060_b0305 doi: 10.1515/9783110177701 – volume: 11 start-page: 115 year: 1979 ident: 10.1016/j.saa.2014.09.060_b0190 publication-title: Adv. Quantum Chem. doi: 10.1016/S0065-3276(08)60236-1 contributor: fullname: Scrocco – volume: 96 start-page: 617 year: 2012 ident: 10.1016/j.saa.2014.09.060_b0300 publication-title: Spectrochim. Acta A doi: 10.1016/j.saa.2012.07.006 contributor: fullname: Mary – volume: 13 start-page: 2213 year: 2005 ident: 10.1016/j.saa.2014.09.060_b0030 publication-title: Bioorg. Med. Chem. doi: 10.1016/j.bmc.2004.12.050 contributor: fullname: Abid – volume: 67 start-page: 744 year: 2007 ident: 10.1016/j.saa.2014.09.060_b0140 publication-title: Spectrochim. Acta doi: 10.1016/j.saa.2006.08.026 contributor: fullname: Anto – volume: 71 start-page: 566 year: 2008 ident: 10.1016/j.saa.2014.09.060_b0145 publication-title: Spectrochim. Acta doi: 10.1016/j.saa.2007.12.041 contributor: fullname: Mary – volume: 2 start-page: 13 year: 2005 ident: 10.1016/j.saa.2014.09.060_b0215 publication-title: Curr. Drug. Discov. Technol. doi: 10.2174/1570163053175439 contributor: fullname: Moro – volume: 16 start-page: 4516 year: 2008 ident: 10.1016/j.saa.2014.09.060_b0080 publication-title: Bioorg. Med. Chem. doi: 10.1016/j.bmc.2008.02.055 contributor: fullname: Zampieri – volume: 117 start-page: 413 year: 2014 ident: 10.1016/j.saa.2014.09.060_b0185 publication-title: Spectrochim. Acta doi: 10.1016/j.saa.2013.08.016 contributor: fullname: Joseph – volume: 31 start-page: 455 year: 2010 ident: 10.1016/j.saa.2014.09.060_b0320 publication-title: J. Comput. Chem. contributor: fullname: Trott – volume: 126 start-page: 1962 year: 1977 ident: 10.1016/j.saa.2014.09.060_b0235 publication-title: Phys. Rev. contributor: fullname: Kelinman – volume: 109A start-page: 6953 year: 2005 ident: 10.1016/j.saa.2014.09.060_b0270 publication-title: J. Phys. Chem. doi: 10.1021/jp051349h contributor: fullname: Belletete – volume: 83 start-page: 8440 year: 1986 ident: 10.1016/j.saa.2014.09.060_b0225 publication-title: Proc. Natl. Acad. Sci. doi: 10.1073/pnas.83.22.8440 contributor: fullname: Pearson – year: 2009 ident: 10.1016/j.saa.2014.09.060_b0110 contributor: fullname: Dennington – volume: 100 start-page: 4135 year: 1996 ident: 10.1016/j.saa.2014.09.060_b0265 publication-title: J. Phys. Chem. doi: 10.1021/jp952094i contributor: fullname: Bach – year: 1981 ident: 10.1016/j.saa.2014.09.060_b0125 contributor: fullname: Socrates – volume: 3 start-page: 8 year: 2009 ident: 10.1016/j.saa.2014.09.060_b0025 publication-title: Int. J. Pharm. Sci. Tech. contributor: fullname: Mondal – volume: 12 start-page: 3629 year: 2002 ident: 10.1016/j.saa.2014.09.060_b0070 publication-title: Bioorg. Med. Chem. Lett. doi: 10.1016/S0960-894X(02)00699-6 contributor: fullname: Manna – volume: E60 start-page: o1580 year: 2004 ident: 10.1016/j.saa.2014.09.060_b0165 publication-title: Acta Cryst. contributor: fullname: Genc – volume: 47 start-page: 5641 year: 2004 ident: 10.1016/j.saa.2014.09.060_b0060 publication-title: J. Med. Chem. doi: 10.1021/jm0407714 contributor: fullname: Camacho – volume: 36 start-page: 539 year: 2001 ident: 10.1016/j.saa.2014.09.060_b0050 publication-title: Eur. J. Med. Chem. doi: 10.1016/S0223-5234(01)01243-0 contributor: fullname: Palaska – volume: 118 start-page: 1025 year: 2014 ident: 10.1016/j.saa.2014.09.060_b0240 publication-title: Spectrochim. Acta A doi: 10.1016/j.saa.2013.09.097 contributor: fullname: Sangeetha – volume: 16 start-page: 747 year: 2000 ident: 10.1016/j.saa.2014.09.060_b0310 publication-title: Bioinformatics doi: 10.1093/bioinformatics/16.8.747 contributor: fullname: Lagunin – volume: vol. 2 year: 1991 ident: 10.1016/j.saa.2014.09.060_b0200 contributor: fullname: Politzer – volume: 8 start-page: 1 year: 2010 ident: 10.1016/j.saa.2014.09.060_b0045 publication-title: Chem. Sci. J. contributor: fullname: Mishra – volume: 76 start-page: 513 year: 2010 ident: 10.1016/j.saa.2014.09.060_b0130 publication-title: Spectrochim. Acta doi: 10.1016/j.saa.2010.04.017 contributor: fullname: Varghese – volume: 40 start-page: 2176 year: 2009 ident: 10.1016/j.saa.2014.09.060_b0160 publication-title: J. Raman Spectrosc. doi: 10.1002/jrs.2393 contributor: fullname: Panicker – volume: 21 start-page: 4301 year: 2011 ident: 10.1016/j.saa.2014.09.060_b0055 publication-title: Bioorg. Med. Chem. Lett. doi: 10.1016/j.bmcl.2011.05.061 contributor: fullname: Bashir – year: 1990 ident: 10.1016/j.saa.2014.09.060_b0135 contributor: fullname: Colthup – year: 1962 ident: 10.1016/j.saa.2014.09.060_b0150 contributor: fullname: Nakanishi – year: 1974 ident: 10.1016/j.saa.2014.09.060_b0180 contributor: fullname: Varsanyi – volume: 585 start-page: 106 year: 1999 ident: 10.1016/j.saa.2014.09.060_b0085 publication-title: J. Organomet. Chem. doi: 10.1016/S0022-328X(99)00202-8 contributor: fullname: Klimova |
SSID | ssj0001820 |
Score | 2.4128067 |
Snippet | Molecular structure, FT-IR, Vibrational assignments, HOMO–LUMO analysis and molecular docking study of... The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of... |
SourceID | crossref pubmed elsevier |
SourceType | Aggregation Database Index Database Publisher |
StartPage | 473 |
SubjectTerms | DFT DNA Topoisomerases, Type II - metabolism Electrons FT-IR Humans Ligands MEP Molecular Conformation Molecular docking Molecular Docking Simulation Nonlinear Dynamics Optical Phenomena Pyrazoles - chemistry Pyrazoles - pharmacology Pyrazoline Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Static Electricity Vibration |
Title | Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone |
URI | https://dx.doi.org/10.1016/j.saa.2014.09.060 https://www.ncbi.nlm.nih.gov/pubmed/25448948 |
Volume | 136 |
hasFullText | 1 |
inHoldings | 1 |
isFullTextHit | |
isPrint | |
link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV3NTtwwELYQVVUuiJ-2UH7kQw-lWncT_BPnCCtWoW12q5aVkFAVObYDi7ZktUCl5YB4B56lL9QnYewkW3rhwC0ZJZMonzXz2Zn5jNB7S3XBtDAkBjZCmDUBUVQaYkxoaQBG7uWL055IBuzzMT-eQ52mF8aVVdaxv4rpPlrXlnb9Ndvj4bD9I6QScgvkZ-aKFaVr-GWQjGBMf7r9V-bhBMr9pEsK4q5u_mz6Gq9L5aSHwkrq1KtUPpWbHiWe7hJarBkj3qteahnN2YsV9KrTbNS2gl76Kk59uYr-pM1mt7jShb2e2BbuHpHD7y38202Mq5U_DIx5eFp1t7Vw0k_7f-_uvw7SPla1RgkcGPxr5s1A1IQch70YLS4LHJITTj4wsu-q-VyZ2HS0Q6izFKPrcjIzsRYnZng2NZOShAkZTyfqphzBhHI6-mndqn15YV-jQffgqJOQel8GooF8XREAVylueGwU8BsgEVrkjshoKXUeRSoCiJmNgpznuWGR2RXA4OOQCpbrXRVo-gbNO_drCFNqBfiJDTOCQTKVcWgAxEJqK1QR8XX0sUEkG1fyG1lTl3aeAXyZgy8L4gzgW0eswSz7bwxlkB6euu1the_sCU62TcZMvnueww20AGe-8T3gm2geALdbQF2u8m0_NrfRi73DL0kPznrf0gf5-u3J |
link.rule.ids | 315,786,790,4521,24144,27957,27958,45620,45714 |
linkProvider | Elsevier |
linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1Lj9MwEB4tXaHlslqW18ICPnAAVKtJ_YhzXCqqlG1aCVppJYQix3agqGyq7kMqJ_4Dv4U_xC9hnEcFlz1wiybyJMpnzXx2Zj4DvHDMFNxIS2NkI5Q7G1DNlKXWho4FaBSVfHE6kcmcvzsTZzswaHthfFllE_vrmF5F68bSa75mb7VY9D6ETGFuwfzMfbGiUrdgl4so5B3YPRmdJpNtQPYa5dW6S0nqB7Q_N6syrwvt1YfCWu20Eqq8KT39lXuGB7DfkEZyUr_XXdhx54ewN2jPajuE21Uhp7m4B7_S9rxbUkvDXq1dlwxndPS-S6792rje_CNImhef6wa3Lkmm6fT3j5_jeTolupEpwQtLvm29WQycmOZIpUdLyoKE9KOgLzl94wv6fKXYZvmKMm8pllflemviXUHt4svGrksaJnS1Wevv5RLXlJvlJ-c37stzdx_mw7ezQUKboxmoQf51SRFfrYUVsdVIcZBHGJl7LmOUMnkU6QhR5i4KcpHnlke2L5HExyGTPDd9HRj2ADre_SMgjDmJfmLLreSYT1UcWi76hTJO6iISR_C6RSRb1QocWVua9jVD-DIPXxbEGcJ3BLzFLPtnGmWYIW4a9rDGd_sEr9ymYq4e_5_D57CXzNJxNh5NTp_AHbxT9cEH4hg6CL57ikzmMn_WzNQ_mwTvcw |
openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Molecular+structure%2C+FT-IR%2C+vibrational+assignments%2C+HOMO%E2%80%93LUMO+analysis+and+molecular+docking+study+of+1-%5B5-%284-Bromophenyl%29-3-%284-fluorophenyl%29-4%2C5-dihydro-1H-pyrazol-1-yl%5Dethanone&rft.jtitle=Spectrochimica+acta.+Part+A%2C+Molecular+and+biomolecular+spectroscopy&rft.au=Mary%2C+Y.+Sheena&rft.au=Panicker%2C+C.+Yohannan&rft.au=Sapnakumari%2C+M.&rft.au=Narayana%2C+B.&rft.date=2015-02-05&rft.issn=1386-1425&rft.volume=136&rft.spage=473&rft.epage=482&rft_id=info:doi/10.1016%2Fj.saa.2014.09.060&rft.externalDBID=n%2Fa&rft.externalDocID=10_1016_j_saa_2014_09_060 |
thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1386-1425&client=summon |
thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1386-1425&client=summon |
thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1386-1425&client=summon |