Photophysical properties of hexa-functionalized C60 derivatives:: Spectroscopic and quantum-chemical investigations

被引：19
|
作者：
Coheur, PF
Cornil, J
dos Santos, DA
Birkett, PR
Liévin, J
Brédas, JL
Walton, DRM
Taylor, R
Kroto, HW
Colin, R
机构：
[1] Free Univ Brussels, Lab Chim Phys Mol, B-1050 Brussels, Belgium
[2] Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Elect & Photon Mol, B-7000 Mons, Belgium
[3] Univ Sussex, CPES Sch, Fullerene Sci Ctr, Brighton BN1 9QJ, E Sussex, England
[4] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 19期
关键词：
D O I：
10.1063/1.481485
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 photophysical properties of hexa-functionalized C-60 derivatives (C60Cl6, C60Ph5Cl, C60Ph5H, and two C60Ph5OH isomers) have been investigated by means of UV-visible absorption and fluorescence spectroscopy in cyclohexane solution and quantum-chemical calculations derived from semiempirical Hartree-Fock approaches. A very good agreement is obtained between the measured absorption and fluorescence spectra and the calculated excitation energies, thus allowing for a detailed assignment of the optical features. The effects of symmetry and chemical nature of the functional groups on the ground-state and spectroscopic properties of the C-60 derivatives are discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)01617-2].
引用
收藏
页码：8555 / 8566
页数：12
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