A quantum chemical investigation on methylated pyridines

Badoglu S., YURDAKUL Ş.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 21 Sayı: 5
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s11224-010-9651-5
  • Dergi Adı: STRUCTURAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1103-1109
  • Anahtar Kelimeler: Pyridine, HOMA, DFT, NICS, Aromaticity, AROMATICITY, DERIVATIVES, COMPLEXES, ENERGY, WATER, RAMAN
  • Gazi Üniversitesi Adresli: Evet

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.