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Excited singlet state time-resolved Raman spectra of 4,4′-bipyridine and quantum chemical analysis of resonance Raman intensities

✍ Scribed by V. De Waele; G. Buntinx; O. Poizat; J.-P. Flament

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
115 KB
Volume
31
Category
Article
ISSN
0377-0486

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✦ Synopsis

The low-energy S 1 → S n 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 S 1 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 S 1 → S n transitions and lead to a better insight in the electronic and structural properties of the 44BPY S 1 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 S 1 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.

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