Chemical Physics Letters, Vol.647, 117-121, 2016
Magnetic circular dichroism of chlorofullerenes: Experimental and computational study
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. (C) 2016 Elsevier B.V. All rights reserved.