Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis

Robert Brause, Daniel Krügler, Michael Schmitt, Karl Kleinermanns, Atsushi Nakajima, Terry A. Miller

Research output: Contribution to journalArticle

22 Citations (Scopus)

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 π π* 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.

Original languageEnglish
Article number224311
JournalJournal of Chemical Physics
Volume123
Issue number22
DOIs
Publication statusPublished - 2005 Dec 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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