Abstract
We examine the electronic spectrum of Cu(II) porphyrin using the intermediate neglect of differential overlap model. The isolated molecule is predicted to have trip-doublet absorption, corresponding to porphyrin triplets, at 9000 and 13900 cm −1. The Q band is calculated at 15900 cm −1, in good agreement with experiment. We find that coordinating with ligands such as pyridine in the fifth position leads to a state in energy below the Q band that is mostly d( z 2) → d( x 2− y 2) but with appreciable a 2u( π) → d( x 2− y 2) character. We postulate that the presence of this state quenches the emission when Cu(II) porphyrins are complexed with strong base ligands.
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