Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis |
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Authors: | Brause Robert Krügler Daniel Schmitt Michael Kleinermanns Karl Nakajima Atsushi Miller Terry A |
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Institution: | Institut für Physikalische Chemie, Heinrich-Heine-Universit?t, D-40225 Düsseldorf, Germany. |
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Abstract: | The change of the 7-azaindole-water cluster structure upon electronic excitation was determined by a Franck-Condon analysis of the intensities in the fluorescence emission spectra obtained via excitation of five different vibronic bands. A total of 105 emission band intensities were fitted, together with the changes of rotational constants of one isotopomer. These rotational constants have been obtained from a fit to the rovibronic contour of the cluster. The geometry change upon electronic excitation to the pi pi* state can be described by a strong and asymmetric shortening of the hydrogen bonds and a deformation of both the pyridine and the pyrrole rings of 7-azaindole. The resulting geometry changes are interpreted on the basis of ab initio calculations. |
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