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The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

dc.contributor.authorEryilmaz, S.
dc.contributor.authorGul, M.
dc.contributor.authorKozak, Z.
dc.contributor.authorInkaya, E.
dc.date.accessioned2019-09-01T13:04:34Z
dc.date.available2019-09-01T13:04:34Z
dc.date.issued2017
dc.identifier.issn0587-4246
dc.identifier.issn1898-794X
dc.identifier.urihttps://dx.doi.org/10.12693/APhysPolA.132.738
dc.identifier.urihttps://hdl.handle.net/20.500.12450/1010
dc.description3rd International Conference on Computational and Experimental Science and Engineering (ICCESEN) -- OCT 19-24, 2016 -- Antalya, TURKEYen_US
dc.descriptionWOS: 000412881200091en_US
dc.description.abstractA new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++ G(d, p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.en_US
dc.description.sponsorshipAmasya University Scientific Research Foundation [FMB-BAP-14-086]en_US
dc.description.sponsorshipWe gratefully acknowledge the financial support of this work by the Amasya University Scientific Research Foundation (FMB-BAP-14-086). The authors acknowledge Central Research Laboratory, Amasya University and Scientific and Technological Research Application and Research Center, Sinop University, Turkey.en_US
dc.language.isoengen_US
dc.publisherPOLISH ACAD SCIENCES INST PHYSICSen_US
dc.relation.isversionof10.12693/APhysPolA.132.738en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleThe Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enoneen_US
dc.typearticleen_US
dc.relation.journalACTA PHYSICA POLONICA Aen_US
dc.authoridGul, Melek -- 0000-0002-0037-1202; Eryilmaz, Serpil -- 0000-0002-0935-4644en_US
dc.identifier.volume132en_US
dc.identifier.issue3en_US
dc.identifier.startpage738en_US
dc.identifier.endpage741en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.department-temp[Eryilmaz, S.] Amasya Univ, Fac Arts & Sci, Phys Dept, Amasya, Turkey -- [Gul, M.] Amasya Univ, Fac Arts & Sci, Chem Dept, Amasya, Turkey -- [Kozak, Z.] Amasya Univ, Inst Sci, Chem Dept, Amasya, Turkey -- [Inkaya, E.] Amasya Univ, Cent Res Lab, Amasya, Turkeyen_US


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