A quantum chemical investigation on methylated pyridines


Badoglu S., YURDAKUL Ş.

STRUCTURAL CHEMISTRY, vol.21, no.5, pp.1103-1109, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 21 Issue: 5
  • Publication Date: 2010
  • Doi Number: 10.1007/s11224-010-9651-5
  • Journal Name: STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1103-1109
  • Keywords: Pyridine, HOMA, DFT, NICS, Aromaticity, AROMATICITY, DERIVATIVES, COMPLEXES, ENERGY, WATER, RAMAN
  • Gazi University Affiliated: Yes

Abstract

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.