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


Badoglu S., Yurdakul A.

OPTICS AND SPECTROSCOPY, cilt.118, sa.3, ss.364-388, 2015 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 118 Konu: 3
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1134/s0030400x15030066
  • Dergi Adı: OPTICS AND SPECTROSCOPY
  • Sayfa Sayıları: ss.364-388

Özet

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.