Correlation of electrochemical and theoretical parameters in perylenediimide-[60]fullerene dyads

被引:7
作者
Baffreau, Jerme [1 ]
Leroy-Lhez, Stephanie [1 ]
Gallego-Planas, Nuria [1 ]
Hudhomme, Pietrick [1 ]
机构
[1] CNRS, UMR 6200, F-49045 Angers, France
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 815卷 / 1-3期
关键词
fullerene; perylenediimide; ab initio density functional theory; Hartree-Fock; electrochemistry;
D O I
10.1016/j.theochem.2007.03.032
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The electronic structures of complex molecular systems containing fullerene C-60 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-C-60 dyads. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码:145 / 150
页数:6
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