Structural isomers of 2-(2,3 and 4-substituted-phenyl)-1,2-benzisoselenazol-3(2H)-one: A theoretical study
Por:
Jalbout A.F., Hameed A.J., Essa A.H.
Publicada:
1 jun 2008
Resumen:
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; CH(3); NH(2); OH; OCH(3); F, Cl; Br; NO(2); CN; COCH(3); CO(2)H; CO(2)Me; SH; BH(2). 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.
Filiaciones:
Jalbout A.F.:
Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
Hameed A.J.:
Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq
Essa A.H.:
Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq
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