Electronically excited states of tryptamine and its microhydrated complex
SourceJournal of Chemical Physics, 125, 12, (2006), pp. 124309-1-124309-10
Article / Letter to editor
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Molecular and Biophysics
Journal of Chemical Physics
SubjectMolecular and Biophysics
The lowest electronically excited singlet states of tryptamine and the tryptamine (H2O)(1) cluster have been studied, using time dependent density functional theory for determination of the geometries and multireference configuration interaction for the vertical and adiabatic excitation energies, the permanent dipole moments, and the transition dipole moment orientations. All molecular properties of the seven experimentally observed conformers of tryptamine could be reproduced with high accuracy. A strong solvent reorientation has been found upon electronic excitation of the 1:1 water cluster of tryptamine to the L-a and L-b states. The adiabatically lowest excited singlet state in case of the tryptamine monomer is the L-b state, while for the 1:1 water complex, the L-a is calculated below the L-b state. (c) 2006 American Institute of Physics.
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