Magnetic circular dichroism of chlorofullerenes: Experimental and computational study
作者： Petr Štěpánek , Michal Straka , Jaroslav Šebestík , Petr Bouř
DOI: 10.1016/J.CPLETT.2016.01.047
关键词: Scattering 、 Magnetic circular dichroism 、 Molecular physics 、 Nuclear magnetic resonance 、 Molecule 、 Time-dependent density functional theory 、 Spectral line 、 Chemistry 、 Absorption (electromagnetic radiation) 、 Wavelength
摘要: Abstract Magnetic circular dichroism (MCD) spectra of C60Cl6, C70Cl10 and C60Cl24 were measured interpreted using a sum-over-state (SOS) protocol exploiting time dependent density functional theory (TDDFT). Unlike for plain absorption, the MCD exhibited easily recognizable features specific each chlorinated molecule appear as useful tool chlorofullerene identification. spectrum was below 400 nm partially obscured due to scattering low solubility. In all cases finer vibrational structure electronic bands observed at longer wavelengths. The TDDFT simulations provided reasonable basis interpretation most prominent spectral features.
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