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

- The calculations were carried out for 2-methylpyridine 1-oxide at B3LYP and LSDA methods.
- Molecular geometry, vibrational spectra, UV, NMR of 2-methylpyridine 1-oxide were analyzed.
- Thermodynamic properties were determined at various temperatures.
- The NBO, electrostatic potential, electron density and the molecular electrostatic potential were analyzed.
- The calculated data are compared with experimental data.