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Synthesis, crystal structure, spectroscopy and quantum chemical investigations of hexahydroquinoline molecule

dc.contributor.authorBulbul, Hakan
dc.contributor.authorCetin, Goekalp
dc.contributor.authorKoysal, Yavuz
dc.contributor.authorSimsek, Rahime
dc.contributor.authorYildirim, Sema Ozturk
dc.contributor.authorTanak, Hasan
dc.contributor.authorButcher, Ray J.
dc.date.accessioned2025-03-28T07:23:05Z
dc.date.available2025-03-28T07:23:05Z
dc.date.issued2024
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.urihttps://doi.org/10.1080/00268976.2024.2320784
dc.identifier.urihttps://hdl.handle.net/20.500.12450/6009
dc.description.abstractThe synthesis and crystal structure of benzyl 4-([1,1'-biphenyl]-4-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate are described. Single crystal X-ray diffraction of title molecule was used to investigate the crystal structure. The most stable optimised structure was identified using the B3LYP/6-31 + G(d) method. IR, 1H-NMR and elemental analysis of the title compound were performed. Besides, frontier molecular orbitals, molecular electrostatic potential, and thermodynamic properties were investigated by theoretically. In order to explore the nonlinear optical properties were performed theoretically. Hirshfeld analysis was also performed to determine the interactions of the molecule. [GRAPHICS]en_US
dc.description.sponsorshipScientific Research Unit of Hacettepe University [THD 2017-13452]; NSF [1205608]; NSF-MRI programme [CHE0619278]en_US
dc.description.sponsorshipThis study was supported by the Scientific Research Unit of Hacettepe University (Project no: THD 2017-13452). RJB is grateful for NSF award 1205608 for partial funding of this research, to Howard University Nanoscience Facility to access to liquid nitrogen, and the NSF-MRI programme (grant number CHE0619278) for funds to purchase the X-ray diffractometer.en_US
dc.language.isoengen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectXRDen_US
dc.subjectMEPen_US
dc.subjectHOMO-LUMOen_US
dc.subjectNLOen_US
dc.subjectHirshfeld surface analysisen_US
dc.titleSynthesis, crystal structure, spectroscopy and quantum chemical investigations of hexahydroquinoline moleculeen_US
dc.typearticleen_US
dc.departmentAmasya Üniversitesien_US
dc.authoridButcher, Ray/0000-0003-2770-7076
dc.authoridTanak, Hasan/0000-0001-5098-0885
dc.authoridOZTURK YILDIRIM, Sema/0000-0001-5962-5337
dc.identifier.volume122en_US
dc.identifier.issue18en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopus2-s2.0-85186475926en_US
dc.identifier.doi10.1080/00268976.2024.2320784
dc.department-temp[Bulbul, Hakan] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, Samsun, Turkiye; [Cetin, Goekalp] Erzincan Binali Yildirim Univ, Fac Pharm, Yalnizbag Yerleskesi, Erzincan, Turkiye; [Cetin, Goekalp; Simsek, Rahime] Hacettepe Univ, Fac Pharm, Dept Pharmaceut Chem, Sihhiye Ankara, Turkiye; [Koysal, Yavuz] Ondokuz Mayis Univ, Yesilyurt Demir Celik Vocat Sch, Samsun, Turkiye; [Yildirim, Sema Ozturk] Eskisehir Tech Univ, Fac Sci, Dept Phys, Eskisehir, Turkiye; [Yildirim, Sema Ozturk] Erciyes Univ, Fac Sci, Dept Phys, Kayseri, Turkiye; [Tanak, Hasan] Amasya Univ, Fac Arts & Sci, Dept Phys, Amasya, Turkiye; [Butcher, Ray J.] Howard Univ, Dept Chem, Washington, DC USA; [Bulbul, Hakan] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55200 Samsun, Turkiyeen_US
dc.identifier.wosWOS:001177001500001en_US
dc.snmzKA_WOS_20250328
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US


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