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

摘要

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 modi. cations on the electronic properties of the molecules. (C) 2008 Elsevier B.V. All rights reserved.