Electronically excited states of tryptamine and its microhydrated complex.
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.
Schmitt
Michael
M
Institut für Physikalische Chemie, Heinrich-Heine-Universität, D-40225 Düsseldorf, Germany. mchmitt@uni-duusseldorf.de
Brause
Robert
R
Marian
Christel M
CM
Salzmann
Susanne
S
Meerts
W Leo
WL
D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D013057:Spectrum Analysis; D014363:Tryptamines / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D014363:Tryptamines; D014867:Water; C030820:tryptamine