Molecular and crystal structure, spectroscopic properties of 2-methyl-4-(3-methyl-3-phenyl-cyclobutyl)-thiazole determined by the experimental method and a quantum chemical calculation

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dc.authorid0000-0002-9447-3065en_US
dc.contributor.authorYüksektepe, C.
dc.contributor.authorÇalışkan, N.
dc.contributor.authorYılmaz, İbrahim
dc.contributor.authorÇukurovalı, A.
dc.date.accessioned2019-12-06T21:02:15Z
dc.date.available2019-12-06T21:02:15Z
dc.date.issued2012
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Kimya Bölümüen_US
dc.descriptionWOS:000302284000008en_US
dc.description.abstractThe structure of the synthesized title compound is characterized by IR, UV-visible spectroscopy, and single crystal X-ray diffraction (XRD). The new compound (C18H23NS) crystalizes in the monoclinic P2(1)/c space group. In addition to the crystal structure from the X-ray experiment, the molecular geometry, vibrational frequencies, atomic charge distribution, and frontier molecular orbital (FMO) analysis of the title compound in the ground state are calculated by density functional teory (B3LYP) with 6-311G(d,p) and 6-31G(d,p) basis sets. The results of the optimized molecular structure are presented and compared with the experimental values. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine the conformational flexibility, the molecular energy profile of (1) is obtained by semi-empirical (AM1) and (PM3) calculations with respect to a selected degree of torsional freedom. Moreover, molecular electrostatic potential (MEP) and thermodynamic parameters of the title compound were calculated by the theoretical methods.en_US
dc.description.sponsorshipUniversity Research Fund [F.279]en_US
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS-II diffractometer (purchased under grant F.279 of the University Research Fund).en_US
dc.identifier.citationYüksektepe, C., Çalışkan, N., Yılmaz, İ., Çukurovalı, A. (2012). Molecular and crystal structure, spectroscopic properties of 2-methyl-4-(3-methyl-3-phenyl-cyclobutyl)-thiazole determined by the experimental method and a quantum chemical calculation. Journal Of Structural Chemistry, 53, 1, 63-72.
dc.identifier.doi10.1134/S0022476612010088
dc.identifier.endpage72en_US
dc.identifier.issn0022-4766
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-84859153239
dc.identifier.scopusqualityQ3
dc.identifier.startpage63en_US
dc.identifier.urihttps://dx.doi.org/10.1134/S0022476612010088
dc.identifier.urihttps://hdl.handle.net/11492/2221
dc.identifier.volume53en_US
dc.identifier.wosWOS:000302284000008
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorYılmaz, İbrahim
dc.language.isoen
dc.publisherSpringeren_US
dc.relation.journalJournal Of Structural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAb Initio Calculationen_US
dc.subjectSemi-Empirical Methoden_US
dc.subjectB3LYPen_US
dc.subjectConformational Analysisen_US
dc.subjectVibrational Assignmenten_US
dc.subjectX-Ray Structure Determinationen_US
dc.titleMolecular and crystal structure, spectroscopic properties of 2-methyl-4-(3-methyl-3-phenyl-cyclobutyl)-thiazole determined by the experimental method and a quantum chemical calculationen_US
dc.typeArticle

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