Molecular Physics · 2004 · 32 citations · 19 references
Localized Excited StateEngineeringExcitation Energy TransferOrganic ChemistryComputational ChemistryChemistryElectronic Excited StateSpectra-structure CorrelationPhosphorescence ImagingFranck-condon AnalysisStructure ElucidationElectronic ExcitationPhotophysical PropertyBiophysicsExcited State StructureQuantum ChemistryCrystallographyExcited State PropertyPyridine RingNatural SciencesGeometry Change
Abstract 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 1Lb state (ππ*) 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.
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