Molecular structure, spectroscopic properties and quantum chemical calculations of a novel 2,2?-Dicarboxy-4,4?-(propane-2,2-di-yl)diphenol

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dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.contributor.authorAydin, Fatma
dc.contributor.authorAlpaslan, Gokhan
dc.contributor.authorUnver, Hiiseyin
dc.date.accessioned2025-01-27T20:47:35Z
dc.date.available2025-01-27T20:47:35Z
dc.date.issued2014
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe synthesis, spectroscopic (IR, H-1 and C-13 NMR chemical shifts) investigations of 2,2'-Dicarboxy-4,4'-(propane-2,2-di-yl)diphenol molecule have been confirmed. Molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated using the density functional method (OFT) with 6-311G++(d,p) basis set. The calculated values are in good agreement with the experimental values. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the 6-311G++(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the compound decreases with increasing polarity of the solvent. Besides, molecular electrostatic potential (MEP), non-linear optical (NLO) properties of the compound have been investigated by using theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific Research Project Office of Giresun University, Turkey [FEN-BAP-A-220413-61]
dc.description.sponsorshipThe authors are grateful to the Scientific Research Project Office of Giresun University, Turkey, for access to the Gaussian 09W program package. (Project no: FEN-BAP-A-220413-61)
dc.identifier.doi10.1016/j.molstruc.2014.08.021
dc.identifier.endpage712
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84910026855
dc.identifier.scopusqualityQ1
dc.identifier.startpage704
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2014.08.021
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24972
dc.identifier.volume1076
dc.identifier.wosWOS:000343613400091
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectBisphenol A
dc.subjectSpectroscopy
dc.subjectDFT
dc.subjectMEP
dc.subjectNLO
dc.titleMolecular structure, spectroscopic properties and quantum chemical calculations of a novel 2,2?-Dicarboxy-4,4?-(propane-2,2-di-yl)diphenol
dc.typeArticle

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