DFT study of solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid tautomers

Badoglu S., Yurdakul Ş.

OPTICS AND SPECTROSCOPY, cilt.117, sa.2, ss.201-212, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 117 Sayı: 2
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1134/s0030400x14080049
  • Dergi Adı: OPTICS AND SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.201-212
  • Gazi Üniversitesi Adresli: Evet

Özet

By using the combination of density functional theory (DFT) B3LYP/6-311++G(d,g) within polarized continuum (PCM) model, solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid (3HQC) tautomers were investigated. Geometrical parameters, vibrational frequencies, electronic and energetic properties, and the nucleus-independent chemical shifts (NICS) were calculated in benzene, diethyl ether, and water. It has been seen that these molecular features of 3HQC are mostly solvent dependent.