کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1324806 977356 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural isomers of 2-(2,3 and 4-substituted-phenyl)-1,2-benzisoselenazol-3(2H)-one: A Theoretical Study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Structural isomers of 2-(2,3 and 4-substituted-phenyl)-1,2-benzisoselenazol-3(2H)-one: A Theoretical Study
چکیده انگلیسی

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.

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

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Organometallic Chemistry - Volume 693, Issue 12, 1 June 2008, Pages 2074–2078
نویسندگان
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