Theoretical Study of Oxime Derivatives containing Quinoxaline

In this research, The new synthesized compounds by Quantum theoretical calculation are studied. The cyclization of o-phenylendiamine with O-oxime ether adducts led to synthesis of new analogues of quinoxaline compounds. The density functional theory (DFT) methods have used to determine the geometrical properties, UV, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) analysis and molecular electrostatic potential (MEP) of these compounds.