کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419032 | 1506993 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of a phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes
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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: Theoretical investigation of a phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes Theoretical investigation of a phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes](/preview/png/5419032.png)
چکیده انگلیسی
Quantum mechanical calculations have been carried out to study the structural and the electronic properties of the phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes. The molecules studied were optimized first with molecular mechanics (MM+), and then further geometry optimization was carried out by performing the semi-empirical molecular orbital theory at the level of PM3 of the theory. The optimized geometries, some of calculated energies, spatial distribution and positions of HOMO, LUMO, LUMO+1, LUMO+2, LUMO+3 and the electrostatic potential of the molecules studied are obtained.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 764, Issues 1â3, 30 May 2006, Pages 195-199
Journal: Journal of Molecular Structure: THEOCHEM - Volume 764, Issues 1â3, 30 May 2006, Pages 195-199
نویسندگان
Ali Jameel Hameed,