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