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

The change in structure of 7-azaindole upon electronic excitation was determined by a Franck-Condon analysis of the intensities in the fluorescence emission spectra obtained via excitation of six different vibronic bands. A total of 107 emission band intensities were fit, together with the changes in the rotational constants of four 7-azaindole isotopomers. The geometry change of the ring framework upon electronic excitation from the electronic ground state to the L-1(b) state (pipi*) can be described by an overall expansion of the pyridine ring of 7-azaindole, with minor changes of the pyrrole ring. The resulting geometry changes are interpreted on the basis of ab initio calculations.