Theoretical and experimental investigations of structural and electronic properties of some quinoxalin-2(1H)-one derivatives

The quantum computations using the dft/3blyp/6-31g(d, p) level method are performed to optimize geometries and obtain some molecular properties for quinoxalin-2(1h)-one, 3-methylquinoxalin-2(1h)-one and 3- benzylquinoxalin-2(1h)-one. the results indicate a strong polarization between the heterocyclic and aromatic rings, which largely determines the expected reactivity. atomic charges, electronic density, electrostatic potentials, homo and lumo energy and dipole moments allowed the extension of qualitative predictions about the reactivity of these derivatives.