4-Allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione: Synthesis, experimental and theoretical characterization
| Autor: | Cahit Orek, Ahmet Cansız, Metin Koparir, Pelin Koparir, Ahmet Çetin |
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| Rok vydání: | 2012 |
| Předmět: |
Models
Molecular Magnetic Resonance Spectroscopy Spectrophotometry Infrared Pyridines Chemistry Static Electricity Thiones Infrared spectroscopy Triazoles Crystallography X-Ray Atomic and Molecular Physics and Optics Analytical Chemistry Crystallography Molecular geometry Computational chemistry Molecule Molecular orbital Spectroscopy Ground state Instrumentation Basis set Monoclinic crystal system |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 91:136-145 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2012.01.027 |
| Popis: | The title molecule, 4-allyl-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione (C10H10N4S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P21/c, a = 8.006(5) A, b = 15.363(5) A, c = 8.936(5) A, β = 104.441(5)° and V = 1064.4(10) A3, F(000) = 456, Dx = 1.362 g/cm3. 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. |
| Databáze: | OpenAIRE |
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