Structural isomers of 2-(2,3 and 4-substituted-phenyl)-1,2-benzisoselenazol-3(2H)-one: A Theoretical Study

A series of 2-(2,3 and 4-substituted-phenyl)-1,2-benzisoselenazol-3(2H)-one molecules were theoretically investigated by the use of density functional theory (DFT) calculations at the B3LYP/6-311++G∗∗ level of the theory. The substituents studied in this work are X = H; CH3; NH2; OH; OCH3; F, Cl; Br; NO2; CN; COCH3; CO2H; CO2Me; SH; BH2. We have selected these functional groups to be placed in the 2, 3 and 4 positions with relation to the benzisoselenazol moiety in order to show the effect of these structural modifications on the electronic properties of the molecules.