Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2-Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound

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dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorKosar Kirca, Basak
dc.contributor.authorAlbayrak Kastas, Cigdem
dc.date.accessioned2025-03-23T19:47:55Z
dc.date.available2025-03-23T19:47:55Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractIn the present work, new Schiff-base derivative of (E)-2-bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino) methyl] phenol, formula sum is given by C15H12BrCl2NO3 (I), has been synthesized and characterized by single-crystal X-ray diffraction and density functional theory (DFT) molecular orbital calculations. The title compound displays O-H center dot center dot center dot N intramolecular, weak C-H center dot center dot center dot O, C-H center dot center dot center dot Cl intermolecular and a weak pi-pi stacking interactions which influence crystal packing. The experimental results were compared to the theoretical ones, obtained at DFT level. Theoretical electronic structure calculations of the B3LYP/6-311G(d,p) level were performed to optimize the molecular geometry. The values of the total dipol moment (mu), linear polarizability (alpha) and the first hyperpolarizability (beta) of the investigated compound were computed using B3LYP/6-311G(d, p) calculations. The energetic behaviors of (I) in different solvents were examined by using time-dependent DFT method and applying the polarizable continuum model. Mulliken population analysis (MPA), frontier molecular orbitals (FMOs), molecular electrostatic potential and thermodynamic properties were also calculated.
dc.description.sponsorshipSinop University Scientific Research Projects Coordination Unit [FEF-1901.13-07]
dc.description.sponsorshipThis study has been financially supported by Sinop University Scientific Research Projects Coordination Unit. Project Number: FEF-1901.13-07, 2013. The authors are grateful to the Sinop University Scientific and Technological Applied and Research Center, Sinop, Turkey, for providing the single-crystal X-ray diffraction facility.
dc.identifier.endpage543
dc.identifier.issn2147-1762
dc.identifier.issue4
dc.identifier.scopusqualityQ2
dc.identifier.startpage531
dc.identifier.urihttps://hdl.handle.net/11486/7446
dc.identifier.volume30
dc.identifier.wosWOS:000418818000040
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherGazi Univ
dc.relation.ispartofGazi University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectX-ray diffraction
dc.subjectMPA
dc.subjectNon-linear optical properties
dc.titleSynthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2-Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound
dc.typeArticle

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