FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO-LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study
文摘
In this paper, the equilibrium geometry, bonding features, vibrational frequencies, 1H and 13C 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.