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

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Nov 5;150:614-22. doi: 10.1016/j.saa.2015.05.101. Epub 2015 Jun 11.

Abstract

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.

Keywords: 4-(Imidazol-1-yl)phenol; DFT; PCM; Solvent effects; Vibrational spectroscopy.