N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-ray structure, spectroscopic characterization and quantum chemical computational studies

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dc.authorid0000-0002-9447-3065en_US
dc.contributor.authorŞen, Fatih
dc.contributor.authorDinçer, Muharrem
dc.contributor.authorÇukurovalı, Alaaddin
dc.contributor.authorYılmaz, İbrahim
dc.date.accessioned2019-12-06T21:17:42Z
dc.date.available2019-12-06T21:17:42Z
dc.date.issued2013
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Kimya Bölümüen_US
dc.descriptionWOS:000323468500068en_US
dc.description.abstractThe aim of this study is to present results of a detailed investigation of the title compound,N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamicacid (C21H26O3N2S). The compound was preparedin the laboratory and crystallized in the monoclinic space group P3 witha=b= 22.4066 (5) Å,c= 8.0744(2) Å,c= 120, andZ= 6. The molecule characterized by experimental methods such as1H NMR,13C NMR,IR and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies, gauge includingatomic orbital (GIAO)1H and13C NMR chemical shift values of the title compound in the ground state wasoptimized quantum chemistry methods(Hartree–Fock (HF) and density functional method (DFT) (B3LYP)with 6-31G(d,p) basis set). In order to identify low energy conformation, molecular energy profile of thetitle molecule was obtained by semi-empirical quantum chemistry method (AM1) calculations withrespect to a selected degrees of torsional freedom, which were varied from 180°to +180°in steps10°. In addition to the molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and Mul-liken population analysis of the title compound were investigated by theoretical calculation results.en_US
dc.identifier.citationŞen, F., Dinçer, M., Çukurovalı, A., Yılmaz, İ. (2013). N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-raystructure, spectroscopic characterization and quantum chemicalcomputational studies. Journal Of Molecular Structure, 1046C (2013) 1–8.en_US
dc.identifier.doi10.1016/j.molstruc.2013.06.012
dc.identifier.endpage511en_US
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-84885055478
dc.identifier.scopusqualityQ1
dc.identifier.startpage510en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2013.06.012
dc.identifier.urihttps://hdl.handle.net/11492/3171
dc.identifier.volume1048en_US
dc.identifier.wosWOS:000323468500068
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorYılmaz, İbrahim
dc.language.isoen
dc.publisherElsevier Science BVen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryDiğeren_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.titleN-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-ray structure, spectroscopic characterization and quantum chemical computational studiesen_US
dc.typeOther

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