Add time:08/24/2019         Source:sciencedirect.com

The vibrational analysis of the substituted Benzophenone molecule 4-Chloro-3-iodobenzophenone (4, 3-ClIBP) is carried out using both FT-IR and FT-Raman spectra and also quantum chemical calculations of the scaled frequencies using the DFT method B3LYP/LanL2DZ basis set. The natural bond orbital analysis of this molecule has been carried out to describe the various intramolecular interactions responsible for the stabilization of the molecule. The HOMO, LUMO energy gap have been computed with the TD-DFT theory and the differences are compared with UV-absorption spectra. The statistical thermodynamic functions are calculated for the range of 100–1000 k. The Fukui functions are evaluated to describe the activity of the sites.

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