D. Shoba, S. Periandi, S. Boomadevi
Jan 24, 2014
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1
Influential Citations
41
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Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Abstract
In this paper, the equilibrium geometry, bonding features, vibrational frequencies, (1)H and (13)C chemical shift values, molecular electrostatic potential maps, HOMO-LUMO energies and several thermodynamic parameters of title compound in the ground state have been calculated by using the density functional method with 6-31G(d,p) and 6-311G(d,p) basis sets. A detailed interpretation of the infrared and Raman spectra of 2-methylpyridine 1-oxide was reported. Furthermore, natural bond orbitals were performed in this work. The theoretical results showed an excellent agreement with the experimental values.