Spectroscopic and Theoretical Study of the Dimeric Dicationic Fullerene Complex [(C70)2]2+(Ti3Cl13)2-

被引：9

作者：

Popov, Alexey A. ^{[1
,2
]}

Burtsev, Alexander V. ^{[1
]}

Senyavin, Vladimir M. ^{[1
]}

Dunsch, Lothar ^{[2
]}

Troyanov, Sergey I. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia

[2] Leibniz Inst Solid State & Mat Res Dresden, Grp Electrochem & Conducting Polymers, D-01171 Dresden, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 01期

关键词：

SINGLE-BONDED (C-60(-))(2); (C-70(-))(2) DIMERS; IONIC COMPLEXES; TRIFLUOROMETHYL DERIVATIVES; STRUCTURE ELUCIDATION; CRYSTAL-STRUCTURE; RAMAN-SPECTRA; C-70; BROMINATION; STABILITY;

D O I：

10.1021/jp805264q

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 first spectroscopic characterization of the dimeric dicationic fullerene complex [(C-70)(2)](2+)(Ti3Cl13)(2)(-) is reported and supported by DFT calculations. The IR spectrum of the dimer is interpreted in terms of the normal modes of the pristine C-70, and the effects of charging C-70 and the intercage bond formation between C-70 units on the IR spectrum are discussed. Analysis of the vibrational spectrum of the anion, Ti3Cl13-, is also provided. NIR absorption and fluorescence spectra of the complex are studied, and the dimer is shown to have a small HOMO-LUMO gap of 0.8 eV. The electronic structure of [(C-70)(2)](2+) is studied with the use of DFT and compared to that of the other single-bonded fullerene dimers, including [(C-70)(2)](2-), (C69N)(2), and [(C-60)(2)](2-). Characteristic features in the vibrational spectra and electronic structure of all single-bonded fullerene dimers are revealed.

引用

页码：263 / 272

页数：10

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