Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets
Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional capabilities. The 2D porphyrin derivative sheets attracted interest due to their versatility and capacity to interact with other chemicals due to the...
Saved in:
| Published in | Physica scripta Vol. 99; no. 1; pp. 15208 - 15226 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
IOP Publishing
01.01.2024
|
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional capabilities. The 2D porphyrin derivative sheets attracted interest due to their versatility and capacity to interact with other chemicals due to the existence of a core metal ion. Topological descriptors are employed as a predictive technique to determine the physical, chemical, and structural characteristics of molecules by considering the molecular structure of compounds as molecular graphs. This paper investigates the degree and degree sum based descriptors of some potential porphyrin derivative nanosheets, using the edge partition method. We also demonstrate a predictive model for analyzing the electrical conductance of porphyrin derivative nanosheets using degree and degree sum based topological descriptors. Furthermore, the Shannon’s information entropies of these porphyrin derivatives are investigated, and the HOMO-LUMO gap of these nanostructures is predicted using these entropy. |
|---|---|
| AbstractList | Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional capabilities. The 2D porphyrin derivative sheets attracted interest due to their versatility and capacity to interact with other chemicals due to the existence of a core metal ion. Topological descriptors are employed as a predictive technique to determine the physical, chemical, and structural characteristics of molecules by considering the molecular structure of compounds as molecular graphs. This paper investigates the degree and degree sum based descriptors of some potential porphyrin derivative nanosheets, using the edge partition method. We also demonstrate a predictive model for analyzing the electrical conductance of porphyrin derivative nanosheets using degree and degree sum based topological descriptors. Furthermore, the Shannon’s information entropies of these porphyrin derivatives are investigated, and the HOMO-LUMO gap of these nanostructures is predicted using these entropy. |
| Author | Junias, J Singh Clement, Joseph |
| Author_xml | – sequence: 1 givenname: J Singh orcidid: 0000-0001-9077-5130 surname: Junias fullname: Junias, J Singh organization: Vellore Institute of Technology Department of Mathematics, School of Advanced Sciences, Vellore, India – sequence: 2 givenname: Joseph orcidid: 0000-0001-7797-6456 surname: Clement fullname: Clement, Joseph organization: Vellore Institute of Technology Department of Mathematics, School of Advanced Sciences, Vellore, India |
| BookMark | eNp1kE1PAjEURRuDiYDuXfYHONovh3ZpiIoJZFzIuin9gOLYTtqi4d87I8adq_dy7ztvcSZgFGKwAFxjdIsR53eYIVIxLuo7ZZDGmzMw_otGYIwQxRUXTFyASc57hEhNajEG76_JGq-L_7RQBdUei9cZRgd1DOagiwp6KAxcNKumWq5XDdyqLsMvX3awxC62ceu1aqGxWSfflZh-8C6mbndMPsCgQsw7a0u-BOdOtdle_c4pWD89vs0X1bJ5fpk_LCtNOCqVM0wRiqmoubHUMCEsnm2YJtQyZgV3yhEqNhw5ZZTQM0IQdqLP7rXqF0GnAJ3-6hRzTtbJLvkPlY4SIznIkoMZOZiRJ1k9cnNCfOzkPh5SryL_f_4NZWFvfw |
| CODEN | PHSTBO |
| CitedBy_id | crossref_primary_10_1140_epjp_s13360_024_04939_0 crossref_primary_10_1155_2024_5482168 |
| Cites_doi | 10.1021/acs.nanolett.8b01621 10.1016/j.scib.2017.08.015 10.5562/cca2294 10.1002/qua.24794 10.1063/1.1626594 10.1021/jp407452p 10.3390/e23101240 10.1155/2021/6614840 10.1016/j.commatsci.2019.109485 10.52292/j.laar.2019.197 10.1139/cjc-2015-0551 10.1007/s12274-015-0795-x 10.1139/cjc-2015-0175 10.1016/j.camwa.2010.08.042 10.1002/qua.560440835 10.1007/s10910-018-0956-8 10.1016/j.molstruc.2022.134786 10.1140/epjp/s13360-022-03506-9 10.1007/s11356-022-19737-3 10.1134/S0965544119100074 10.3390/e14030559 10.1002/poc.4435 10.2174/1568026619666190208164005. 10.1002/sstr.202100007 10.1021/acscatal.2c02479 10.2174/1570180818666210719130052 10.1021/acsomega.3c00825 10.1016/j.asej.2021.101672 10.1016/j.ins.2010.08.041 10.1016/j.ccr.2010.05.006 10.1016/j.ccr.2022.214599 10.1139/cjp-2014-0256 10.1155/2009/856053 10.1021/ja00856a001 10.1016/j.bios.2013.02.034 10.1166/jctn.2013.2712 10.1002/cem.2928 10.3390/app10030740 10.1080/00268976.2022.2079568 10.1080/1062936X.2019.1708459 10.1016/j.tsf.2009.07.113 10.1016/j.jics.2022.100629 10.1080/00268976.2022.2108518 10.1088/1751-8113/41/20/202001 10.1021/ja01193a005 10.1016/S0039-9140(99)00291-X 10.1007/s00894-022-05201-z 10.1021/jacs.8b06338 10.1557/mrs.2019.44 10.1016/j.saa.2018.04.037 10.1016/j.jinorgbio.2021.111434 10.1080/00268976.2021.1987542 10.1002/qua.25659 10.1016/j.arabjc.2021.103244 10.1021/jp804718s 10.1021/jp203545t 10.1088/1751-8121/ac79e6 10.22457/apam.v16n2a4 10.1021/acsami.5b03275 10.1016/j.molstruc.2022.132797 |
| ContentType | Journal Article |
| Copyright | 2023 IOP Publishing Ltd |
| Copyright_xml | – notice: 2023 IOP Publishing Ltd |
| DBID | AAYXX CITATION |
| DOI | 10.1088/1402-4896/ad0c1b |
| DatabaseName | CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | CrossRef |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Physics |
| EISSN | 1402-4896 |
| ExternalDocumentID | 10_1088_1402_4896_ad0c1b psad0c1b |
| GroupedDBID | -~X 123 1JI 4.4 5B3 5PX 5VS 7.M 7.Q AAGCD AAGID AAJIO AAJKP AATNI ABCXL ABJNI ABLJU ABQJV ABVAM ACAFW ACGFS ACHIP AEFHF AENEX AFYNE AKPSB ALMA_UNASSIGNED_HOLDINGS AOAED ASPBG ATQHT AVWKF AZFZN CBCFC CEBXE CJUJL CRLBU CS3 DU5 EBS EDWGO EMSAF EPQRW EQZZN IJHAN IOP IZVLO KOT LAP MV1 N5L N9A PJBAE RIN RNS ROL RPA SJN SY9 TN5 W28 WH7 XPP ~02 AAYXX CITATION |
| ID | FETCH-LOGICAL-c280t-fd4a2313968de3d499e17b4c23e44e98faf239b80fada9c72201f9f235ca1f993 |
| IEDL.DBID | IOP |
| ISSN | 0031-8949 |
| IngestDate | Thu Nov 21 21:39:53 EST 2024 Sun Aug 18 15:00:26 EDT 2024 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 1 |
| Language | English |
| License | This article is available under the terms of the IOP-Standard License. |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c280t-fd4a2313968de3d499e17b4c23e44e98faf239b80fada9c72201f9f235ca1f993 |
| Notes | PHYSSCR-124365.R1 |
| ORCID | 0000-0001-7797-6456 0000-0001-9077-5130 |
| PageCount | 19 |
| ParticipantIDs | iop_journals_10_1088_1402_4896_ad0c1b crossref_primary_10_1088_1402_4896_ad0c1b |
| PublicationCentury | 2000 |
| PublicationDate | 2024-01-01 |
| PublicationDateYYYYMMDD | 2024-01-01 |
| PublicationDate_xml | – month: 01 year: 2024 text: 2024-01-01 day: 01 |
| PublicationDecade | 2020 |
| PublicationTitle | Physica scripta |
| PublicationTitleAbbrev | PS |
| PublicationTitleAlternate | Phys. Scr |
| PublicationYear | 2024 |
| Publisher | IOP Publishing |
| Publisher_xml | – name: IOP Publishing |
| References | Carugno (psad0c1bbib55) 2022; 55 Hu (psad0c1bbib7) 2013; 47 Wiener (psad0c1bbib24) 1947; 69 Ohmori (psad0c1bbib63) 2009; 518 Monti (psad0c1bbib10) 2009; 2009 Mironov (psad0c1bbib13) 2019; 59 Arockiaraj (psad0c1bbib42) 2022; 120 Chilukuri (psad0c1bbib3) 2020; 10 Putz (psad0c1bbib27) 2014; 115 Makarska-Bialokoz (psad0c1bbib5) 2018; 200 Luo (psad0c1bbib14) 2017; 62 Junias (psad0c1bbib48) 2023 O’Neill (psad0c1bbib11) 2022; 467 Khalifeh (psad0c1bbib45) 2010; 60 Gutman (psad0c1bbib26) 2013; 86 Boncev (psad0c1bbib50) 1983 Arockiaraj (psad0c1bbib47) 2020; 31 Arockiaraj (psad0c1bbib40) 2016; 94 Ullah (psad0c1bbib37) 2022; 28 Jacob (psad0c1bbib49) 2023; 1277 Zhang (psad0c1bbib23) 2018; 32 Sabirov (psad0c1bbib51) 2021; 23 Yang (psad0c1bbib15) 2021; 2 Balasubramanian (psad0c1bbib19) 2021 Balasubramanian (psad0c1bbib22) 2021; 18 Muhammad (psad0c1bbib32) 2019; 49 Raza (psad0c1bbib43) 2023; 8 Yin (psad0c1bbib44) 2021; 2021 Mathew (psad0c1bbib6) 2021; 219 Majidi (psad0c1bbib18) 2022; 99 Rekha (psad0c1bbib58) 2015; 93 Tian (psad0c1bbib8) 2015; 7 Horvat (psad0c1bbib28) 1992; 44 Leary (psad0c1bbib62) 2018; 140 Bharali (psad0c1bbib31) 2018; 16 Mushtaq (psad0c1bbib35) 2022; 120 Sun (psad0c1bbib57) 2011; 115 Bonachela (psad0c1bbib52) 2008; 41 Al-Fozan (psad0c1bbib38) 2014; 72 Majumdar (psad0c1bbib56) 2003; 119 Randić (psad0c1bbib25) 1975; 97 Bača (psad0c1bbib30) 2015; 93 Simeon (psad0c1bbib59) 2008; 112 Nishizawa (psad0c1bbib64) 2013; 117 Rahul (psad0c1bbib46) 2022; 1260 Furtula (psad0c1bbib29) 2018; 118 Algethami (psad0c1bbib61) 2018; 18 Manuel (psad0c1bbib41) 2013; 10 Balasubramanian (psad0c1bbib20) 2018; 18 Huilgol (psad0c1bbib21) 2021; 119 Mondal (psad0c1bbib34) 2021; 14 Biesaga (psad0c1bbib4) 2000; 51 Rahul (psad0c1bbib39) 2022; 137 Li (psad0c1bbib16) 2015; 8 Mowshowitz (psad0c1bbib54) 2012; 14 Balasubramanian (psad0c1bbib60) 2022; - Mohnani (psad0c1bbib9) 2010; 254 Martins (psad0c1bbib12) 2022; 29 Dehmer (psad0c1bbib53) 2011; 181 Arockiaraj (psad0c1bbib33) 2019; 57 Xie (psad0c1bbib2) 2020; 174 Sarkar (psad0c1bbib17) 2022; 12 Ullah (psad0c1bbib36) 2022; 13 Jiang (psad0c1bbib1) 2019; 44 |
| References_xml | – volume: 18 start-page: 4482 year: 2018 ident: psad0c1bbib61 article-title: The conductance of porphyrin-based molecular nanowires increases with length publication-title: Nano Lett. doi: 10.1021/acs.nanolett.8b01621 contributor: fullname: Algethami – volume: 62 start-page: 1337 year: 2017 ident: psad0c1bbib14 article-title: Two-dimensional iron-porphyrin sheet as a promising catalyst for oxygen reduction reaction: a computational study publication-title: Sci. Bull. doi: 10.1016/j.scib.2017.08.015 contributor: fullname: Luo – volume: 86 start-page: 351 year: 2013 ident: psad0c1bbib26 article-title: Degree-based topological indices publication-title: Croat. Chem. Acta. doi: 10.5562/cca2294 contributor: fullname: Gutman – volume: 115 start-page: 137 year: 2014 ident: psad0c1bbib27 article-title: Predicting bondons by goldstone mechanism with chemical topological indices publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.24794 contributor: fullname: Putz – volume: 119 start-page: 12866 year: 2003 ident: psad0c1bbib56 article-title: Theoretical study of the electronic states of niobium trimer (NB3) and its anion (NB 3− publication-title: J. Chem. Phys. doi: 10.1063/1.1626594 contributor: fullname: Majumdar – volume: 117 start-page: 26280 year: 2013 ident: psad0c1bbib64 article-title: Theoretical investigation of the β value of the π-conjugated molecular wires by evaluating exchange interaction between organic radicals publication-title: J. Phys. Chem. C doi: 10.1021/jp407452p contributor: fullname: Nishizawa – volume: 23 start-page: 1240 year: 2021 ident: psad0c1bbib51 article-title: Information entropy in chemistry: an overview publication-title: Entrp doi: 10.3390/e23101240 contributor: fullname: Sabirov – volume: 2021 start-page: 1 year: 2021 ident: psad0c1bbib44 article-title: Topological indices of derived networks of benzene ring embedded in p-type surface on 2D publication-title: J. Chem. doi: 10.1155/2021/6614840 contributor: fullname: Yin – volume: 174 year: 2020 ident: psad0c1bbib2 article-title: Two-dimensional porphyrin sheet as an electric and optical sensor material for pH detection: a DFT study publication-title: Comput. Mater. Sci. doi: 10.1016/j.commatsci.2019.109485 contributor: fullname: Xie – volume: 49 start-page: 219 year: 2019 ident: psad0c1bbib32 article-title: Computing topological indices of SiO2 layer structure and benzenoid series publication-title: Lat. Am. Appl. Res. doi: 10.52292/j.laar.2019.197 contributor: fullname: Muhammad – volume: 94 start-page: 608 year: 2016 ident: psad0c1bbib40 article-title: Variants of the Szeged index in certain chemical nanosheets publication-title: Can. J. Chem. doi: 10.1139/cjc-2015-0551 contributor: fullname: Arockiaraj – year: 1983 ident: psad0c1bbib50 contributor: fullname: Boncev – volume: 8 start-page: 2901 year: 2015 ident: psad0c1bbib16 article-title: A new C = C embedded porphyrin sheet with superior oxygen reduction performance publication-title: Nano Res. doi: 10.1007/s12274-015-0795-x contributor: fullname: Li – volume: 93 start-page: 1157 year: 2015 ident: psad0c1bbib30 article-title: On topological indices of a carbon nanotube network publication-title: Can. J. Chem. doi: 10.1139/cjc-2015-0175 contributor: fullname: Bača – volume: 60 start-page: 2460 year: 2010 ident: psad0c1bbib45 article-title: Another aspect of graph invariants depending on the path metric and an application in nanoscience publication-title: Comput. Math. Appl doi: 10.1016/j.camwa.2010.08.042 contributor: fullname: Khalifeh – volume: 44 start-page: 401 year: 1992 ident: psad0c1bbib28 article-title: On the intercorrelation of topological indices in benzenoid hydrocarbons publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.560440835 contributor: fullname: Horvat – year: 2023 ident: psad0c1bbib48 article-title: Weighted bond-additive descriptors of titanium oxide nanosheet publication-title: Eur. Phys. J. Spec. Top. contributor: fullname: Junias – volume: 57 start-page: 343 year: 2019 ident: psad0c1bbib33 article-title: Distance-based topological indices of nanosheets, nanotubes and nanotori of SiO2 publication-title: J. Math. Chem. doi: 10.1007/s10910-018-0956-8 contributor: fullname: Arockiaraj – volume: 1277 start-page: 134786 year: 2023 ident: psad0c1bbib49 article-title: Topological characterization and entropy measures of tetragonal zeolite merlinoites publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2022.134786 contributor: fullname: Jacob – volume: 137 start-page: 1365 year: 2022 ident: psad0c1bbib39 article-title: Topological characterization and entropy measures of large cavity cycloarene oligomers publication-title: Eur. Phys. J. Plus. doi: 10.1140/epjp/s13360-022-03506-9 contributor: fullname: Rahul – volume: 29 start-page: 42384 year: 2022 ident: psad0c1bbib12 article-title: Degradation features of pesticides: a review on (metallo)porphyrin-mediated catalytic processes publication-title: Environ. Sci. Pollut. Res. doi: 10.1007/s11356-022-19737-3 contributor: fullname: Martins – volume: 59 start-page: 1077 year: 2019 ident: psad0c1bbib13 article-title: Methods for studying petroleum porphyrins (review) publication-title: Pet. Chem. doi: 10.1134/S0965544119100074 contributor: fullname: Mironov – volume: 14 start-page: 559 year: 2012 ident: psad0c1bbib54 article-title: Entropy and the complexity of graphs revisited publication-title: Entrp doi: 10.3390/e14030559 contributor: fullname: Mowshowitz – volume: - start-page: e4435 year: 2022 ident: psad0c1bbib60 article-title: Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes publication-title: J. Phys. Org. Chem. doi: 10.1002/poc.4435 contributor: fullname: Balasubramanian – volume: 18 start-page: 2774 year: 2018 ident: psad0c1bbib20 article-title: Mathematical and computational techniques for drug discovery: promises and developments publication-title: Curr. Top. Med. Chem. doi: 10.2174/1568026619666190208164005. contributor: fullname: Balasubramanian – volume: 2 year: 2021 ident: psad0c1bbib15 article-title: Recent advancements of porphyrin-like single-atom catalysts: synthesis and applications publication-title: Small Struct. doi: 10.1002/sstr.202100007 contributor: fullname: Yang – volume: 12 start-page: 9589 year: 2022 ident: psad0c1bbib17 article-title: Cooperativity in Diiron(III)porphyrin dication diradical-catalyzed oxa-Diels-Alder reactions: Spectroscopic and mechanistic insights publication-title: ACS Catal. doi: 10.1021/acscatal.2c02479 contributor: fullname: Sarkar – volume: 18 start-page: 943 year: 2021 ident: psad0c1bbib22 article-title: Combinatorics, big data, neural network & AI for medicinal chemistry & drug administration publication-title: Lett. Drug. Des. Discov. doi: 10.2174/1570180818666210719130052 contributor: fullname: Balasubramanian – volume: 8 start-page: 13371 year: 2023 ident: psad0c1bbib43 article-title: Topological entropy characterization, NMR and ESR spectral patterns of coronene-based transition metal organic frameworks publication-title: ACS Omega doi: 10.1021/acsomega.3c00825 contributor: fullname: Raza – volume: 13 year: 2022 ident: psad0c1bbib36 article-title: Computational and comparative aspects of two carbon nanosheets with respect to some novel topological indices publication-title: Ain Shams Eng. J. doi: 10.1016/j.asej.2021.101672 contributor: fullname: Ullah – volume: 181 start-page: 57 year: 2011 ident: psad0c1bbib53 article-title: A history of graph entropy measures publication-title: Inf. Sci. doi: 10.1016/j.ins.2010.08.041 contributor: fullname: Dehmer – volume: 254 start-page: 2342 year: 2010 ident: psad0c1bbib9 article-title: Supramolecular architectures of porphyrins on surfaces: The structural evolution from 1D to 2D to 3D to devices publication-title: Coord. Chem. Rev. doi: 10.1016/j.ccr.2010.05.006 contributor: fullname: Mohnani – volume: 467 year: 2022 ident: psad0c1bbib11 article-title: Design components of porphyrin-based photocatalytic hydrogen evolution systems: a review publication-title: Coord. Chem. Rev. doi: 10.1016/j.ccr.2022.214599 contributor: fullname: O’Neill – volume: 93 start-page: 318 year: 2015 ident: psad0c1bbib58 article-title: Density functional theory study on silver clusters using dimers, trimers, and tetramers as building units publication-title: Can. J. Phys. doi: 10.1139/cjp-2014-0256 contributor: fullname: Rekha – volume: 2009 start-page: 1 year: 2009 ident: psad0c1bbib10 article-title: Porphyrin-based nanostructures for sensing applications publication-title: J. Sens. doi: 10.1155/2009/856053 contributor: fullname: Monti – volume: 97 start-page: 6609 year: 1975 ident: psad0c1bbib25 article-title: Characterization of molecular branching publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00856a001 contributor: fullname: Randić – volume: 47 start-page: 45 year: 2013 ident: psad0c1bbib7 article-title: Photoelectrochemical sensing for hydroquinone based on porphyrin-functionalized Au nanoparticles on graphene publication-title: Biosens. Bioelectron. doi: 10.1016/j.bios.2013.02.034 contributor: fullname: Hu – volume: 10 start-page: 405 year: 2013 ident: psad0c1bbib41 article-title: Total-Szeged index of C4-nanotubes, C4-nanotori and Dendrimer Nanostars publication-title: J. Comput. Theor. Nanosci. doi: 10.1166/jctn.2013.2712 contributor: fullname: Manuel – volume: 32 start-page: e2928 year: 2018 ident: psad0c1bbib23 article-title: Calculation of topological indices from molecular structures and applications publication-title: J. Chemom. doi: 10.1002/cem.2928 contributor: fullname: Zhang – volume: 10 start-page: 740 year: 2020 ident: psad0c1bbib3 article-title: Structure, properties, and reactivity of porphyrins on surfaces and nanostructures with periodic DFT calculations publication-title: Appl. Sci. doi: 10.3390/app10030740 contributor: fullname: Chilukuri – volume: 120 year: 2022 ident: psad0c1bbib42 article-title: Two-dimensional coronene fractal structures: Topological entropy measures, Energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures publication-title: Mol. Phys. doi: 10.1080/00268976.2022.2079568 contributor: fullname: Arockiaraj – volume: 31 start-page: 187 year: 2020 ident: psad0c1bbib47 article-title: Weighted Mostar indices as measures of molecular peripheral shapes with applications to graphene, graphyne and graphdiyne nanoribbons publication-title: SAR QSAR Environ. Res. doi: 10.1080/1062936X.2019.1708459 contributor: fullname: Arockiaraj – volume: 518 start-page: 901 year: 2009 ident: psad0c1bbib63 article-title: Molecular design of high performance fused porphyrin one-dimensional wire: a DFT study publication-title: TSF doi: 10.1016/j.tsf.2009.07.113 contributor: fullname: Ohmori – volume: 99 year: 2022 ident: psad0c1bbib18 article-title: Mechanical properties of diboron-porphyrin sheet under strain: a density functional theory study publication-title: J. Indian Chem. Soc. doi: 10.1016/j.jics.2022.100629 contributor: fullname: Majidi – year: 2021 ident: psad0c1bbib19 article-title: Computational and artificial intelligence techniques for drug discovery and administration contributor: fullname: Balasubramanian – volume: 120 year: 2022 ident: psad0c1bbib35 article-title: Topological properties, entropies, stabilities and spectra of armchair versus zigzag coronene-like nanoribbons publication-title: Mol. Phys. doi: 10.1080/00268976.2022.2108518 contributor: fullname: Mushtaq – volume: 41 year: 2008 ident: psad0c1bbib52 article-title: Entropy estimates of small data sets publication-title: J. Phys. A: Math. Theor. doi: 10.1088/1751-8113/41/20/202001 contributor: fullname: Bonachela – volume: 69 start-page: 17 year: 1947 ident: psad0c1bbib24 article-title: Structural determination of paraffin boiling points publication-title: J. Am. Chem. Soc. doi: 10.1021/ja01193a005 contributor: fullname: Wiener – volume: 51 start-page: 209 year: 2000 ident: psad0c1bbib4 article-title: Porphyrins in analytical chemistry. a review publication-title: Talanta doi: 10.1016/S0039-9140(99)00291-X contributor: fullname: Biesaga – volume: 28 start-page: 211 year: 2022 ident: psad0c1bbib37 article-title: A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications publication-title: J. Mol. Model. doi: 10.1007/s00894-022-05201-z contributor: fullname: Ullah – volume: 140 start-page: 12877 year: 2018 ident: psad0c1bbib62 article-title: Bias-driven conductance increase with length in porphyrin tapes publication-title: J. Am. Chem. Soc. doi: 10.1021/jacs.8b06338 contributor: fullname: Leary – volume: 44 start-page: 167 year: 2019 ident: psad0c1bbib1 publication-title: MRS Bull. doi: 10.1557/mrs.2019.44 contributor: fullname: Jiang – volume: 200 start-page: 263 year: 2018 ident: psad0c1bbib5 article-title: Comparative study of binding interactions between porphyrin systems and aromatic compounds of biological importance by multiple spectroscopic techniques: a review publication-title: Spectrochim. Acta A Mol. Biomol. Spectrosc. doi: 10.1016/j.saa.2018.04.037 contributor: fullname: Makarska-Bialokoz – volume: 219 year: 2021 ident: psad0c1bbib6 article-title: Interactions of porphyrins with DNA: a review focusing recent advances in chemical modifications on porphyrins as artificial nucleases publication-title: J. Inorg. Biochem. doi: 10.1016/j.jinorgbio.2021.111434 contributor: fullname: Mathew – volume: 119 year: 2021 ident: psad0c1bbib21 article-title: Structure-activity relations for antiepileptic drugs through omega polynomials and topological indices publication-title: Mol. Phys. doi: 10.1080/00268976.2021.1987542 contributor: fullname: Huilgol – volume: 118 start-page: e25659 year: 2018 ident: psad0c1bbib29 article-title: Comparative analysis of symmetric division DEG index as potentially useful molecular descriptor publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.25659 contributor: fullname: Furtula – volume: 14 year: 2021 ident: psad0c1bbib34 article-title: Neighborhood M-polynomial of titanium compounds publication-title: Arab. J. Chem. doi: 10.1016/j.arabjc.2021.103244 contributor: fullname: Mondal – volume: 112 start-page: 12179 year: 2008 ident: psad0c1bbib59 article-title: New insights into the chemical and electronic properties of C69M [M = In−, Tl−, Sb +, Bi +] species publication-title: J. Phys. Chem. A doi: 10.1021/jp804718s contributor: fullname: Simeon – volume: 115 start-page: 20380 year: 2011 ident: psad0c1bbib57 article-title: First principles studies of two luminescent molecular quantum clusters of silver, Ag7(H2MSA)7 and Ag8(H2MSA)8, based on experimental fluorescence spectra publication-title: J. Phys. Chem. C doi: 10.1021/jp203545t contributor: fullname: Sun – volume: 55 start-page: 295001 year: 2022 ident: psad0c1bbib55 article-title: Graph-combinatorial approach for large deviations of Markov chains publication-title: J. Phys. A: Math. Theor. doi: 10.1088/1751-8121/ac79e6 contributor: fullname: Carugno – volume: 16 start-page: 287 year: 2018 ident: psad0c1bbib31 article-title: Computation of some degree based topological indices of silicates (SiO2) layer publication-title: Ann. Pure Appl. Math. doi: 10.22457/apam.v16n2a4 contributor: fullname: Bharali – volume: 7 start-page: 13073 year: 2015 ident: psad0c1bbib8 article-title: Expanded porphyrins as two-dimensional porous membranes for CO2 Separation publication-title: ACS Appl. Mater. Interfaces doi: 10.1021/acsami.5b03275 contributor: fullname: Tian – volume: 1260 year: 2022 ident: psad0c1bbib46 article-title: Degree-based entropies of graphene, graphyne and graphdiyne using Shannon’s approach publication-title: J. Mol. Struct. doi: 10.1016/j.molstruc.2022.132797 contributor: fullname: Rahul – volume: 72 start-page: 339 year: 2014 ident: psad0c1bbib38 article-title: Computing Szeged index of certain nanosheets using partition technique publication-title: MATCH Commun. Math. Comput. Chem. contributor: fullname: Al-Fozan |
| SSID | ssj0026269 |
| Score | 2.4339836 |
| Snippet | Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional... |
| SourceID | crossref iop |
| SourceType | Aggregation Database Publisher |
| StartPage | 15208 |
| SubjectTerms | conductance Degree and degree sum based descriptors edge partition method HOMO-LUMO gap |
| Title | Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets |
| URI | https://iopscience.iop.org/article/10.1088/1402-4896/ad0c1b |
| Volume | 99 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1LSwMxEA61InjxLdYXOejBQ_pIstsETyJKFWs9WOhBWJJsolLYLd3txV_vpFmLioJ4C7uT3TBJJt9kJl8QOvGUZ20pOsRabgh3MKVEpDVRUUojpjjX3B8U7t_HvSG_HUWjGjpfnIXJJ5Xpb0IxEAUHFVYJcaIFLgElXMi4pdK26egltMyEiH0-383gYeFtAVIP2Jd1iJBcVjHKn77wZU1agv9-WmKu19HTR-NCZsm4OSt107x94238Z-s30FoFPfFFEN1ENZttoZV5CqgpttH4YeqDNt78YeWpSjyBM84dBo_Zk8L64QEvUtwb9Afkbtgf4Gc1KbDfycVluGvB9zhObTBF-XReHQA-dOX0NcOZyvLixdqy2EHD66vHyx6prmIghop2SVzKFSBBJmORWpaCm2Q7Xc0NZZZzK4VTjjKpRdupVEnTpYArnIRnkVFQkGwX1bM8s3sIOycFtZRr6bkJNRWxccyCmxopn5GqGujsozOSSWDcSOaRciESr7zEKy8JymugU9BzUk274le5_T_KHaBVCqAlbLEcono5ndkjAB2lPp4PrnePR9GG |
| link.rule.ids | 314,780,784,27924,27925,38865,53841 |
| linkProvider | IOP Publishing |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV07T8MwELagCMTCG_HGAwwM7sNxWntEQFUepR2oxBb8BFQpqZqw8Os5xwEBAgmJzUouiXP22d_Z5-8QOvKUZ03BW8RapglzYFI8VorI2NA4kowp5g8K92_bvRG7uo_vqzyn5VmYbFIN_XUoBqLgoMIqII43wCWghHHRbkjT1C3VmBg3i-bAcpm3zMvB8MPjArQe8G_UIlwwUe1T_vSWL_PSLHz70zTTXUYP7xUM0SXj-kuh6vr1G3fjP_5gBS1VEBSfBvFVNGPTNTRfhoLqfB2Nh1O_eeOHQSw9ZYkncsaZw-A5e3JY303ghsG9QX9Abkb9AX6Ukxz7FV1chJwLvuWxsWFIyqbl4wD0oUmnzylOZZrlT9YW-QYadS_uznqkSslANOXNgjjDJCDCSLS5sZEBd8m2OoppGlnGrOBOOhoJxZtOGil0hwK-cAKuxVpCQUSbqJZmqd1C2DnBqaVMCc9RqChvaxdZcFdj6SNT5TY6eW-QZBKYN5Jyx5zzxCsw8QpMggK30THoOqnML_9VbuePcodoYXjeTW4ub6930SIFHBNWXfZQrZi-2H3AIYU6KPvaG1TJ1uU |
| 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=Predictive+analytics+of+conductance+and+HOMO-LUMO+gaps+with+topological+descriptors+of+porphyrin+nanosheets&rft.jtitle=Physica+scripta&rft.au=Junias%2C+J+Singh&rft.au=Clement%2C+Joseph&rft.date=2024-01-01&rft.issn=0031-8949&rft.eissn=1402-4896&rft.volume=99&rft.issue=1&rft.spage=15208&rft_id=info:doi/10.1088%2F1402-4896%2Fad0c1b&rft.externalDBID=n%2Fa&rft.externalDocID=10_1088_1402_4896_ad0c1b |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0031-8949&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0031-8949&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0031-8949&client=summon |