Title of article :
Theoretical and experimental investigations of structural and electronic properties of some quinoxalin-2(1H)-one derivatives
Author/Authors :
jdaa, r. ibn tofail university - faculty of science - laboratory of optoelectronic, physical chemistry of materials and environment, department of physics, Kenitra, Morocco , el assyry, a. ibn tofail university - faculty of science - laboratory of optoelectronic, physical chemistry of materials and environment, department of physics, Kenitra, Morocco , benali, b. ibn tofail university - faculty of science - laboratory of optoelectronic, physical chemistry of materials and environment, department of physics, Kenitra, Morocco
Abstract :
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.
Keywords :
Quinoxalin , 2(1H) , one , DFT , 3BLYP , 6 , 31G(d , p) , Geometric parameters , Atomic charges , Electronic density , Electrostatic potentials , Dipolar moments
Journal title :
Journal of Materials and Environmental Science
Journal title :
Journal of Materials and Environmental Science
