STRUCTURAL CHEMISTRY, vol.21, no.5, pp.1103-1109, 2010 (SCI-Expanded)
Article / Article
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Pyridine, HOMA, DFT, NICS, Aromaticity, AROMATICITY, DERIVATIVES, COMPLEXES, ENERGY, WATER, RAMAN
Gazi University Affiliated:
The structural features of the methylated pyridine series have been studied by quantum chemical methods. The aromatic character of these molecules is derived from the frontier molecular orbital energies, harmonic oscillator model of aromaticity (HOMA), and nucleus independent chemical shift (NICS) values. Hybrid density functional theory with 6-311++G(d,p) basis set was employed for all calculations.