An FT-IR and DFT study of the free and solvated 4-(imidazol-1-yl)phenol


YURDAKUL Ş. , Badoglu S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.150, ss.614-622, 2015 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 150
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.saa.2015.05.101
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.614-622

Özet

In this study, FT-IR spectrum of 4-(imidazol-1-yl)phenol was recorded. Its vibrational frequencies and modes were determined. Vibrational assignments were proposed with the help of B3LYP/6-311++G(d,p) level of calculations. Three possible dimeric forms of the molecule were investigated theoretically. Besides, solvent effects on the structure, vibrational frequencies, and atomic charges were studied theoretically. Water, dimethyl sulfoxide, and ethanol were the solvents considered. Experimental FT-IR spectrum in DMSO solution was recorded and compared with solid phase experimental data. DFT B3LYP combined with polarized continuum model (PCM) was employed to characterize the solvent effects. (C) 2015 Elsevier B.V. All rights reserved.