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dc.contributor.authorCansiz, A. and Orek, C. and Koparir, M. and Koparir, P. and Cetin, A.
dc.date.accessioned2021-04-08T12:10:07Z
dc.date.available2021-04-08T12:10:07Z
dc.date.issued2012
dc.identifier10.1016/j.saa.2012.01.027
dc.identifier.issn13861425
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84859042812&doi=10.1016%2fj.saa.2012.01.027&partnerID=40&md5=69520c9cfe26f41250a05332cf12fa11
dc.identifier.urihttp://acikerisim.bingol.edu.tr/handle/20.500.12898/4963
dc.description.abstractThe title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3- thione (C 10H 10N 4S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P2 1/c, a = 8.006(5) , b = 15.363(5) , c = 8.936(5) , β = 104.441(5)°and V = 1064.4(10) 3, F(000) = 456, D x = 1.362 g/cm 3. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) and (DFT/B3LYP) calculations with respect to selected degree of torsional freedom, which was varied from -180°to +180°in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), and several thermodynamic properties were performed by the HF and DFT methods. © 2012 Elsevier B.V. All rights reserved.
dc.language.isoEnglish
dc.sourceSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
dc.title4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: Synthesis, experimental and theoretical characterization


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