کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417910 | 1506970 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational notes on structural, electronic and QSAR properties of [C60]fulleropyrrolidine-1-carbodithioic acid 2; 3 and 4-substituted-benzyl esters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Computational notes on structural, electronic and QSAR properties of [C60]fulleropyrrolidine-1-carbodithioic acid 2; 3 and 4-substituted-benzyl esters Computational notes on structural, electronic and QSAR properties of [C60]fulleropyrrolidine-1-carbodithioic acid 2; 3 and 4-substituted-benzyl esters](/preview/png/5417910.png)
چکیده انگلیسی
We have investigated theoretically by performing semi-empirical PM3 method three series of [C60]fulleropyrrolidine-1-carbodithioic acid 2; 3 and 4-substituted-benzyl esters. We have selected these molecules to be substituted in ortho, meta and para positions of phenyl ring with variable donating and acceptor substituents to show the effect of such structural change on the structural and electronic properties of the studied molecules. The optimized geometries, some of calculated energies, spatial distribution and positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and QSAR properties of structural variables are obtained.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 809, Issues 1â3, 14 May 2007, Pages 131-136
Journal: Journal of Molecular Structure: THEOCHEM - Volume 809, Issues 1â3, 14 May 2007, Pages 131-136
نویسندگان
Ali Jameel Hameed, Medhat Ibrahim, Hanan ElHaes,