A spectroscopic study on new phthalonitrile derivative and its computational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile

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dc.authoridAKCAY, Hakki Turker/0000-0002-8502-9608
dc.authoridBayrak, Riza/0000-0002-0398-7694
dc.authoridVazquez-Lopez, Ezequiel M./0000-0002-6012-0931
dc.authorid, IIS Galicia Sur/0000-0003-3812-7413
dc.authoridCORUH, Ufuk/0000-0002-8007-4629
dc.contributor.authorAkcay, Hakki Turker
dc.contributor.authorCoruh, Ufuk
dc.contributor.authorBayrak, Riza
dc.contributor.authorMentese, Emre
dc.contributor.authorVazquez Lopez, Ezequiel M.
dc.date.accessioned2025-03-23T19:40:46Z
dc.date.available2025-03-23T19:40:46Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractHeterocyclic phthalonitrile derivatives are important precursors in synthesis of new photoactive phthalocyanine compounds. In this study, novel phthalonitrile compound bearing triazole moiety was synthesized and characterized by using spectroscopic techniques such as FT-IR and NMR. The molecular structures of the title compound was analyzed crystallographically and compared with the structural parameters obtained computationally. The orbital energies, electronic absorptions, atomic charge parameters, vibrational frequencies, ground state transitions, H-1 and C-13 NMR chemical shifts and NBO analysis were computed by using DFT (Density Functional Theory) calculation and compared with the experimental results. (C) 2016 Elsevier B.V. All rights reserved.
dc.description.sponsorshipRecep Tayyip Erdogan University [2014.101.16.01]
dc.description.sponsorshipThis study was supported by Recep Tayyip Erdogan University - Research Funding - (Project no 2014.101.16.01).
dc.identifier.doi10.1016/j.molstruc.2016.08.016
dc.identifier.endpage548
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84982146144
dc.identifier.scopusqualityQ1
dc.identifier.startpage539
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.08.016
dc.identifier.urihttps://hdl.handle.net/11486/6403
dc.identifier.volume1127
dc.identifier.wosWOS:000385901800063
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectPhthalonitrile
dc.subjectDFT
dc.subjectNMR
dc.subjectNBO
dc.titleA spectroscopic study on new phthalonitrile derivative and its computational background: 4-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-phthalonitrile
dc.typeArticle

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