The results of INDO/s and TD-DFT calculations for neutral ZnPc(-2), unligated [ZnPc(-1)]+ and chloride anion ligated [(Cl)ZnPc(-1)] cation radicals, the [ZnPc(-3)]- radical anion and [ZnPc(-4)] 2- dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.
- MCD spectroscopy
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