Structural properties theoretical investigation of quinoxalin -2(1H) one and some its pharmaceutical derivatives

In this study, we aimed on an investigation of quinoxalin-(2H)-one derivatives, specifically quinoxaline-2(1H)-one, 6-chloroquinoxalin-2(1H)-one, 6-methyl-quinoxalin-2(1H)-one, and 6-nitroquinoxalin-2(1H)-one. Using the DFT/B3LYP/6-311G(d,p) level method to explore the structural and spectroscopic properties and to optimize geometries of these derivatives. The findings reveal a pronounced distinction in electron distribution between the heterocyclic and aromatic rings, playing a pivotal role in determining the anticipated reactivity. Through the examination of atomic charges, electronic density, electrostatic potential, HOMO and LUMO energy, as well as dipole moments, it becomes possible to further enhance qualitative forecasts regarding the reactivity of these derivatives.