Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis.
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.
Brause
Robert
R
Institut für Physikalische Chemie, Heinrich-Heine-Universität, D-40225 Düsseldorf, Germany.
Krügler
Daniel
D
Schmitt
Michael
M
Kleinermanns
Karl
K
Nakajima
Atsushi
A
Miller
Terry A
TA