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


Badoglu S., Yurdakul Ş.

OPTICS AND SPECTROSCOPY, vol.117, no.2, pp.201-212, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 117 Issue: 2
  • Publication Date: 2014
  • Doi Number: 10.1134/s0030400x14080049
  • Title of Journal : OPTICS AND SPECTROSCOPY
  • Page Numbers: pp.201-212

Abstract

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.