FT-IR spectroscopic and DFT computational study on solvent effects on 8-hydroxy-2-quinolinecarboxylic acid

Badoglu S., Yurdakul A.

OPTICS AND SPECTROSCOPY, vol.118, no.3, pp.364-388, 2015 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 118 Issue: 3
  • Publication Date: 2015
  • Doi Number: 10.1134/s0030400x15030066
  • Journal Name: OPTICS AND SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.364-388
  • Gazi University Affiliated: Yes

Abstract

Solvent effects on the spectroscopic, structural, and electronic properties of 8-hydroxy-2-quinolinecarboxylic acid (8HQC) were analyzed theoretically and experimentally. Density functional theory (DFT) B3LYP/6-311++G(d, p) used within polarized continuum model (PCM) to characterize the solvent effects in benzene, diethyl ether, ethanol, and water. Experimental FT-IR spectra in ethanolic and aqueous solutions were recorded and compared with solid phase experimental data. Nucleus independent chemical shifts were calculated as aromaticity indices. Our results show that the spectroscopic, structural, and electronic properties of 8HQC are solvent dependent.