Substituent Effect on the Chalcones and their DFT Studies

A novel class of chalcones were designed and synthesized by the condensation of benzo [2,3-c] [1],[2],[5] oxadiazole-4-carbaldehyde with substituted acetophenones. All the synthesized structures of the chalcones were characterized by various spectroscopic techniques. The 3a-3g structural and spectroscopic studies were generated by adopting the basic collection of B3LYP 6-31(d,p). The premeditated result (β0) shows that all the synthesized compounds might have nonlinear optical (NLO) behaviour. Moreover, the HOMO-LUMO energies were calculated. Additionally, Molecular electrostatic potential and Mulliken atomic charges were determined using the same basic package.