Tryptophan - gas phase tautomer

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Presentation transcript:

Tryptophan - gas phase tautomer Starting geometry H-atom transfer during the optimization in gas-phase

Tryptophan in water Starting geometry Optimized geometry in water

Tryptophan excited state Absorption spectrum http://www.fluorophores.tugraz.at/

Tryptophan excited state Emission spectrum http://www.fluorophores.tugraz.at/

Tryptophan excited state Absorption and emission spectra; Fluorescence lifetime http://omlc.org/spectra/PhotochemCAD/index.html

Calculated absorption spectrum B3LYP/6-31++G(2d,2p) cam-B3LYP/6-31++G(2d,2p)

Calculated emission energy and radiative lifetime cam-B3LYP/6-31++G(2d,2p)