Experimental and theoretical study on vibrations of 4-(imidazol-1-yl) Phenol

In this study the IR and Raman spectra of 4-(imidozol-1-yl) Phenol, which has general formula of C9H8N2O, were recorded. Its vibrational frequencies and modes were determined. Vibrational assignments were proposed for ligands. Theoretical vibrational frequnecies of the ligand were obtained by using Gaussian 03 computer software and then those were compared with experimental data. The solvent effects on the vibrational frequencies and atomic charges were studied theoretically. Water, dimethyl sulfoxide, and ethanol were the solvents considered. Besides, the possible two dimeric forms of the molecule were investigated theoretically.Key Words: 4-(Imidazol-1-yl) Phenol, IR and Raman Spectra, DFT,dimer, solvent effect