RAMAN AND INFRARED SPECTRA OF 4-CHLOROBENZOPHENONE.

Abstract

The optimized structure of 4-Chloro-Benzophenone (4CBZPE) has been doneby density functional theory (DFT) with B3LYP level and 6-311G++ (d,p) basis set. Thefundamental vibrational frequencies of 4CBZPE are calculated using density functionaltheory (DFT) methods at different levels of calculation. The HOMO-LUMO energies havebeen investigated which proposes that the probability of charge transfer to take placeinside the molecule. Mulliken population study on atomic charges was also calculated.