| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7672865 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 10 Pages |
Abstract
- 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
D. Shoba, S. Periandi, S. Boomadevi, S. Ramalingam, E. Fereyduni,