✦ LIBER ✦

A theoretical treatment of the absorption and emission properties of Cu(II) porphyrin

✍ Scribed by Krassimir Stavrev; Michael C. Zerner

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 357 KB
Volume: 233
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)91421-s

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✦ Synopsis

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 z _y2) but with appreciable a2u(,rr ) __~ d(x 2 _y2) 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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