Issue 13, 2005

A computational study of the excited states of bilirubin IX

Abstract

We have determined the lowest excited states of bilirubin IX by TD-DFT calculations. The lowest pair of excited states, S1 and S2, turn out to be of charge-transfer (CT) nature. Although DFT based methods tend to underestimate the energy of CT states, the small oscillator strengths we have computed indicate that such states may actually exist in this spectral region, but would have escaped spectroscopic detection. The next pair of excited states, S3 and S4, account for the most prominent spectral feature of bilirubin. They can be accurately described by the exciton coupling model, as we show by a thorough analysis of wavefunctions and properties. This finding therefore supports the interpretation of bilirubin photoisomerization behaviour, based on the exciton coupling model.

Graphical abstract: A computational study of the excited states of bilirubin IX

Article information

Article type
Paper
Submitted
14 Jan 2005
Accepted
18 May 2005
First published
31 May 2005

Phys. Chem. Chem. Phys., 2005,7, 2594-2598

A computational study of the excited states of bilirubin IX

G. Granucci, M. Mazzoni, M. Persico and A. Toniolo, Phys. Chem. Chem. Phys., 2005, 7, 2594 DOI: 10.1039/B500661A

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