Communication: Fullerene resolution by the magnetic circular dichroism

0393970 - ÚOCHB 2014 RIV US eng J - Článek v odborném periodiku
Štěpánek, Petr - Straka, Michal - Andrushchenko, Valery - Bouř, Petr
Communication: Fullerene resolution by the magnetic circular dichroism.
Journal of Chemical Physics. Roč. 138, č. 15 (2013), 151103/1-151103/4. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA ČR GAP208/11/0105; GA MŠMT(CZ) LH11033; GA ČR GA13-03978S
Grant ostatní: AV ČR(CZ) M200551205
Institucionální podpora: RVO:61388963
Klíčová slova: density-functional theory * minor isomers * B-term * C-60 * spectra
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.122, rok: 2013

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.
Trvalý link: http://hdl.handle.net/11104/0222329