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

21 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

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Excited states
Pyrroles
Geometry
Water
water
excitation
Electronic structure
Hydrogen bonds
Fluorescence
pyrroles
geometry
pyridines
emission spectra
hydrogen bonds
electronic structure
fluorescence
rings
electronics
7-azaindole dimer
pyridine

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis. / Brause, Robert; Krügler, Daniel; Schmitt, Michael; Kleinermanns, Karl; Nakajima, Atsushi; Miller, Terry A.

In: Journal of Chemical Physics, Vol. 123, No. 22, 224311, 2005.

Research output: Contribution to journalArticle

Brause, Robert ; Krügler, Daniel ; Schmitt, Michael ; Kleinermanns, Karl ; Nakajima, Atsushi ; Miller, Terry A. / Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis. In: Journal of Chemical Physics. 2005 ; Vol. 123, No. 22.
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