Abstract
The low-energy S1→ Sn electronic transitions of 4,4′-bipyridine (44BPY) and the related resonance Raman intensities were analysed by ab initio calculation using the MCSCF method. This calculation is based on the previously optimized S1 state geometry of 44BPY at the CIS level. The results are discussed in the light of experimental picosecond time-resolved Raman measurements probed in resonance with two different S1→ Sn transitions and lead to a better insight in the electronic and structural properties of the 44BPY S1 state. Although the calculated spectra are only in partial agreement with the measured intensities, the most characteristic resonance enhancement effects are correctly predicted. The asymmetric characteristic of the S1 structure proposed previously is confirmed on this basis. A comparison of these resonance Raman effects with those characterizing two photoreduced transient radical species of 44BPY is also discussed. Copyright © 2000 John Wiley & Sons, Ltd.
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