Title
Magnetic Circular Dichroism of Chlorofullerenes. Experimental and Computational Study
Author
Petr Štěpánek, Michal Straka, Jaroslav Šebestík, Petr Bouř
Year
2016
Journal
Chemical Physics Letters
Abstract
Magnetic circular dichroism (MCD) spectra of C60Cl6, 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 400 nm 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.
Instrument
J-815
Keywords
Circular dichroism, Magnetic circular dichroism