Vibrational Spectroscopic and Computational Analysis of 5-chloro-2-hydroxy Acetophenone

Abstract

Fourier Transfer infrared and Raman spectra in the range of 4000-400 cm-1 and 3500-50 cm-1 were recorded to study the vibrational spectra of 5-chloro-2-hydroxyacetophenone (CHAP). Using density functional theory (DFT/B3LYP) with 6-31+G(d,p) and 6-311++G(d,p) basis sets the various geometrical parameters such as Raman activities, infrared intensities and optimum frequencies were calculated. The HOMO-LUMO energy gap has been computed which confirms the charge transfer of the molecular system. Mulliken’s atomic charges associated with each atom and thermodynamic parameters have also been reported with the same level of DFT.