Communication: Fullerene resolution by the magnetic circular dichroism

被引：18

作者：

Stepanek, Petr ^{[1
,2
]}

Straka, Michal ^{[1
]}

Andrushchenko, Valery ^{[1
]}

Bour, Petr ^{[1
]}

机构：

[1] Acad Sci Czech Republic, Inst Organ Chem & Biochem, Prague 16610, Czech Republic

[2] Charles Univ Prague, Fac Math & Phys, CR-12116 Prague, Czech Republic

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 15期

关键词：

DENSITY-FUNCTIONAL THEORY; MINOR ISOMERS; B-TERM; C-60; SPECTRA; ENERGY; C-84; BUCKMINSTERFULLERENE; APPROXIMATION; SOLUBILITY;

D O I：

10.1063/1.4802763

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 similarity in shape makes separation and identification of fullerenes difficult. In this work, the magnetic circular dichroism (MCD) spectroscopy is presented as a useful tool for this purpose. Experimental C-60 and C-70 spectra were obtained and reproduced with the aid of density functional computations and the complex polarization propagator method. Theoretical spectra of other fullerenes revealed distinctive patterns extremely sensitive to molecular structure as well. Requiring tiny amounts of the sample, the MCD technique thus appears as a useful for detailed fullerene studies. (C) 2013 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4802763]

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