کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418554 | 1506964 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Correlation of electrochemical and theoretical parameters in perylenediimide-[60]fullerene dyads
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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: Correlation of electrochemical and theoretical parameters in perylenediimide-[60]fullerene dyads Correlation of electrochemical and theoretical parameters in perylenediimide-[60]fullerene dyads](/preview/png/5418554.png)
چکیده انگلیسی
The electronic structures of complex molecular systems containing fullerene C60 covalently linked to perylenediimide (PDI) have been studied using ab initio Density Functional Theory (DFT) and Hartree-Fock (HF) methods. Semi-empirical PM3 calculations have been used to obtain the optimized geometries, giving an excellent correlation between the torsion angles of the PDI core tetrasubstituted on the bay region and the crystallographic values issued from literature. A satisfactory agreement was found using the DFT/B3LYP method (basis 6-31G(2d,p)), between the theoretically calculated LUMO energies and the cathodic peak potentials measured by cyclic voltammetry of perylenediimide-C60 dyads.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 815, Issues 1â3, 1 August 2007, Pages 145-150
Journal: Journal of Molecular Structure: THEOCHEM - Volume 815, Issues 1â3, 1 August 2007, Pages 145-150
نویسندگان
Jérôme Baffreau, Stéphanie Leroy-Lhez, Nuria Gallego-Planas, Piétrick Hudhomme,