Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

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dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.authoridozdemir tari, gonca/0000-0001-5919-1778
dc.contributor.authorTari, Gonca Ozdemir
dc.contributor.authorKirca, Basak Kosar
dc.contributor.authorTasdogan, Mahmut
dc.contributor.authorOzdemir, Namik
dc.contributor.authorAgar, Erbil
dc.date.accessioned2025-03-23T19:31:41Z
dc.date.available2025-03-23T19:31:41Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractIn present work, a new Schiff base compound, (E)-3-(((2-methoxy-5-(trifluoromethyl)phenyl)imino)methyl)benzene-1,2-diol was synthesized and characterized by X-ray diffraction and spectroscopic methods (FT-IR, UV-Vis) and quantum mechanical calculation methods. The obtained structure is monoclinic, space group P2(1)/c, with unit cell parameters a = 15.1881(10) angstrom, b = 14.5816(11) angstrom, c = 6.2023(5) angstrom, beta = 98.008 (6)degrees, and Z = 4. Theoretical calculations were used to investigate the optimized molecular geometry of the title compound. The calculated and experimental results show the title compound tends to the keto-amine form. Besides, the frontier molecular orbital, non-linear optical properties and electronic structure parameters of the title compound were computed in the solvent media using the theoretical methods. The molecular electrostatic potential surface was obtained at the optimized geometry to predict reactive sites for nucleophilic and electrophilic attack for the studied molecule. Statistical thermodynamic functions for the title compound were calculated at 298.15 K temperature and 1 atm pressure by using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set.
dc.description.sponsorshipOndokuz Mays University [PYO.FEN.1906.19.001]
dc.description.sponsorshipThis study was supported by Ondokuz Mays University (project no. PYO.FEN.1906.19.001).
dc.identifier.doi10.1134/S0036024421080252
dc.identifier.endpage1631
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85113267406
dc.identifier.scopusqualityQ4
dc.identifier.startpage1621
dc.identifier.urihttps://doi.org/10.1134/S0036024421080252
dc.identifier.urihttps://hdl.handle.net/11486/5337
dc.identifier.volume95
dc.identifier.wosWOS:000687169000016
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofRussian Journal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction
dc.subjectquantum mechanical calculations
dc.subjectFT-IR and UV-Vis spectral analysis
dc.titleSpectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one
dc.typeArticle

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