DFT study of solvent effects on 3-hydroxy-2-quinoxalinecarboxylic acid tautomers
OPTICS AND SPECTROSCOPY, cilt.117, sa.2, ss.201-212, 2014 (SCI-Expanded, Scopus)
- 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.