Abstract
Laser induced fluorescence and fluorescence emission spectra of 2-cyanoindole and the binary 2-cyanoindole-(H2O)1 cluster in a molecular beam were analyzed using a combination of Franck-Condon (FC) fits of the emission spectra and ab initio calculations. The structural changes upon electronic excitation to the lowest excited singlet state have been elucidated by a combined rotational constants/vibronic intensities fit. The experimentally determined geometry changes and the ab initio calculations point to an Lb-like excited state for the monomer. FC fits of emission spectra of the binary water cluster and quantum chemical calculations show that the emission of the water cluster also takes place from an Lb-like excited state structure. However, for 2-cyanoindole-(H2O)1 the second highest occupied molecular orbital mixes strongly with the highest one. Therefore, the difference between La and Lb characteristics are smaller than for other substituted indoles, including the other positional conformers of the n-cyanoindoles.
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