A comparative DFT study of tetracyanoquinodimethane and its difluoro and tetrafluoro analogs

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dc.authoridHaque, SK Manirul/0000-0003-2646-4164
dc.authoridUmar, Yunusa/0000-0002-8967-8998
dc.authoridramasami, ponnadurai/0000-0002-7272-3561
dc.authorid, Omar Ashwaq/0000-0003-4477-7922
dc.authoridParlak, Cemal/0000-0002-6115-6098
dc.authorscopusid9248307800
dc.authorscopusid8902134000
dc.authorscopusid36113599700
dc.authorscopusid55823628600
dc.authorscopusid57208532870
dc.authorscopusid6508051428
dc.authorwosidHaque, SK Manirul/GLV-2977-2022
dc.authorwosidUmar, Yunusa/P-8885-2016
dc.contributor.authorUmar, Yunusa
dc.contributor.authorParlak, Cemal
dc.contributor.authorHaque, S. K. Manirul
dc.contributor.authorAppu, Sreekumar P.
dc.contributor.authorAshwaq, Omar
dc.contributor.authorRamasami, Ponnadurai
dc.date.accessioned2023-01-12T19:55:21Z
dc.date.available2023-01-12T19:55:21Z
dc.date.issued2021
dc.departmentN/A/Departmenten_US
dc.description.abstractThe optimized molecular structures, harmonic vibrational wavenumbers and corresponding vibrational assignments, frontier molecular orbitals and UV data of 7,7,8,8-tetracyanoquinodimethane, 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane were computed using quantum mechanical code. Calculations were carried out at Becke-3-Lee-Yang-Parr (B3LYP) functional with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) using the 6-311++G (d,p) basis set. The theoretical results were successfully compared with some of the available experimental data. The influence of fluorine on the structural, vibrational and electronic properties were investigated. The addition of fluorine reduces both the electrical and optical band gaps. The findings of this research can be useful for analogs of the molecules studied which have potential applications in the design of organic semiconductors for electronic devise applications.en_US
dc.identifier.doi10.1016/j.jics.2021.100032
dc.identifier.issn0019-4522
dc.identifier.issn0019-4522en_US
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85108421307en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.urihttps://doi.org/10.1016/j.jics.2021.100032
dc.identifier.urihttps://hdl.handle.net/11454/76665
dc.identifier.volume98en_US
dc.identifier.wosWOS:000711091300004en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal Of The Indian Chemical Societyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTetracyanoquinodimethaneen_US
dc.subjectDFTen_US
dc.subjectTD-DFTen_US
dc.subjectPEDen_US
dc.subjectVibrational spectraen_US
dc.subjectElectronic propertiesen_US
dc.subjectElectronic-Structureen_US
dc.subjectVibrational-Spectraen_US
dc.subjectMolecular-Structureen_US
dc.subjectSingle-Crystalsen_US
dc.subjectCharge-Transferen_US
dc.subjectTcnqen_US
dc.subjectTransporten_US
dc.subjectAcceptorsen_US
dc.subjectEmissionen_US
dc.subjectMobilityen_US
dc.titleA comparative DFT study of tetracyanoquinodimethane and its difluoro and tetrafluoro analogsen_US
dc.typeArticleen_US

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