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.
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.
Periyar Maniammai University, Thanjavur, India.
D
D
Shoba
S
S
Periandi
S
S
Boomadevi
S
S
Ramalingam
E
E
Fereyduni
D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D010087:Oxides / Q000737:chemistry; D010847:Picolines / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D010087:Oxides; D010847:Picolines; C530793:2-picoline
2-Methylpyridine 1-oxide; DFT; NBO; NMR; UV; Vibrational assignment