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Ab initio and semi-empirical computational studies on 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione by Tuncay Karakurt; Muharrem Dinçer; Alaaddin Çukurovalı; İbrahim Yılmaz is a Chemistry article available to read on EtoBox.

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The title compound, 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione (C 14 H 13 N 5 OS), was prepared and characterized by electronic spectroscopy and single-crystal X-ray diffraction (XRD). The compound crystallizes in the triclinic space group P-1 with a = 9.0126(7) Å, b = 9.0126(7) Å, c = 9.5199(8) Å, a = 85.031(7)°, b = 77.015(7)°and c = 67.983(6)°. In addition to the molecular geometry, vibrational frequencies and gauge-including atomic orbital (GIAO) 1 H and 13 C NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis sets, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters and the theoretical vibrational frequencies, and 1 H and 13 C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by semi-empirical (AM1) calculations with respect to the selected torsion angle, which was varied from À180°to +180°in s

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Author

Tuncay Karakurt; Muharrem Dinçer; Alaaddin Çukurovalı; İbrahim Yılmaz

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-2860)

Published

2011

Language

EN

Field

Chemistry (Physical Sciences)