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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Orek, Cahit Koparir, Metin Koparir, Pelin Cansiz, Ahmet Cetin, Ahmet |
| Description | Country affiliation: Turkey Author Affiliation: Cansiz A ( Firat University, Faculty of Science, Department of Chemistry, 23119 Elazig, Turkey.) |
| Abstract | The title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione (C(10)H(10)N(4)S), 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)â «, b=15.363(5)â «, c=8.936(5)â «, ß=104.441(5)° and V=1064.4(10)â «(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) (1)H and (13)C 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. |
| ISSN | 13861425 |
| Volume Number | 91 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-06-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Thiones Chemistry Triazoles Crystallography, X-ray Magnetic Resonance Spectroscopy Models, Molecular Pyridines Chemical Synthesis Spectrophotometry, Infrared Static Electricity Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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