Studies On Structures, Vibrational Frequencies And First-Order Hyperpolarizability Of O-Chlorobenzoyl Chloride Based On Density Functional Theory Calculations

The FT-IR and FT-Raman spectra of O-chlorobenzoyl chloride (OCBC) were recorded in the regions 4000-400 cm-1 and 3500-100 cm-1. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Unambiguous vibrational assignment of all the fundamentals was made using the total energy distribution (TED).Further, density functional theory (DFT) combined with quantum chemical calculations to determine the first-order hyperpolarizability.