A quantum chemical investigation on methylated pyridines


Badoglu S., YURDAKUL Ş.

STRUCTURAL CHEMISTRY, cilt.21, sa.5, ss.1103-1109, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 21 Konu: 5
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s11224-010-9651-5
  • Dergi Adı: STRUCTURAL CHEMISTRY
  • Sayfa Sayıları: ss.1103-1109

Özet

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.