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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical investigation of a phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes
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 1–3, 30 May 2006, Pages 195-199
نویسندگان
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