Magnetic circular dichroism of chlorofullerenes: Experimental and computational study

0459012 - ÚOCHB 2017 RIV NL eng J - Článek v odborném periodiku
Štěpánek, Petr - Straka, Michal - Šebestík, Jaroslav - Bouř, Petr
Magnetic circular dichroism of chlorofullerenes: Experimental and computational study.
Chemical Physics Letters. Roč. 647, Mar (2016), s. 117-121. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S
Institucionální podpora: RVO:61388963
Klíčová slova: chlorofullerenes * magnetic circular dichroism * density functional theory
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.815, rok: 2016

Magnetic circular dichroism (MCD) spectra of C-60 Cl-6, C70Cl10 and C60Cl24 were measured and interpreted using a sum-over-state (SOS) protocol exploiting time dependent density functional theory (TDDFT). Unlike for plain absorption, the MCD spectra exhibited easily recognizable features specific for each chlorinated molecule and appear as a useful tool for chlorofullerene identification. MCD spectrum of C60Cl24 was below 400nm partially obscured due to scattering and low solubility. In all cases a finer vibrational structure of the electronic bands was observed at longer wavelengths. The TDDFT simulations provided a reasonable basis for interpretation of the most prominent spectral features.
Trvalý link: http://hdl.handle.net/11104/0259212