Theoretical Approach Using DFT Calculations of Novel Oxime Derivatives

Abstract

This study used the density functional theory (DFT) methods to evaluate the geometrical properties, UV, the lowest unoccupied molecular orbital (LUMO), the highest occupied molecular orbital (HOMO) analysis, and the molecular electrostatic potential (MEP) of oxime ether derivatives containing a quinoxaline. In addition, the stability of the molecule resulting from hyper conjugative interactions charge delocalization was studied using a natural bond orbital (NBO) analysis. The HOMO-LUMO energy gaps indicated different charge-transfer possibilities within the regarded molecules. Eventually, NBO analysis demonstrates the charge transfer between the lone pairs and the localized bonds.