Investigation of molecular and electronic structures of Benzaldehyde using density functional theory

Abstract

The molecular and electronic (DOS and UV-Vis) spectra of benzaldehyde have been investigated by using B3LYP density functional with the 6-311G++ (d,p) basis set. In addition to DFT method, the height of the potential energy barrier resulting from the internal rotation of CHO moiety have been examined using MP2 method as well. The most stable conformer was found to be planar. The most intense transitions in the UV-Vis spectrum have been equally assigned together with the frontier molecular orbitals. Some global reactivity descriptors were evaluated using the frontier molecular orbitals energies. Molecular electrostatic potential map of benzaldehyde shows that oxygen is the site for nucleophilic activity. Comparison of the partial charges reveals Mulliken charge analysis to be unreliable. The overall computations presented here are in perfect agreement with experimental data indicating confidence in the computational configurations chosen for this study.