Ft-ir, Ft-raman Spectral Analysis and Density Functional Theory Calculations Studies of 3-chloro-2-nitrobenzyl Alcohol

The solid phase FT-IR and FT-Raman spectra of 3-Chloro-2-nitrobenzyl alcohol (CNBA) have been recorded in the regions 4000–400 cm and 4000–100 cm, respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31+G(d,p) method and basis set combinations. The DFT force field transformed to natural internal coordinates was corrected by a well established set of scale factors that were found to be transferable to the title compound. The IR and Raman spectra were predicted theoretically and compared with the experimental spectra.