title: In-depth exploration of the photophysics of a trinuclear palladium complex.
abstract: A detailed theoretical and spectroscopic study on the electronically excited states of a trinuclear palladium complex is presented both in the gas phase and solution. The application of DFT and TDDFT methods as well as a variety of spectroscopic methods to the chosen complex [Pd3{Si(mt(Me))3}2] (1, mt(Me) = methimazole) leads to the first detailed analysis of the photophysics of a symmetric trinuclear complex. In combination with the calculations, energies, structures and lifetimes of the excited electronic states (with an (3)A1 state as the lowest one) are characterized by applying the resonant-2-photon-ionization method in a molecular beam experiment as well as luminescence, time-correlated single photon counting and excited state femtosecond absorption spectroscopy in solution. These investigations are of fundamental interest to analyze photophysical properties of metal containing complexes on a molecular level.
authors.affiliation: Chemistry Department and Research Center Optimas, TU Kaiserslautern, Erwin-Schrödinger-Straße 52, 67663 Kaiserslautern, Germany. gerhards@chemie.uni-kl.de.
authors.forename: Y
authors.initials: Y
authors.lastname: Schmitt
authors.forename: K
authors.initials: K
authors.lastname: Chevalier
authors.forename: F
authors.initials: F
authors.lastname: Rupp
authors.forename: M
authors.initials: M
authors.lastname: Becherer
authors.forename: A
authors.initials: A
authors.lastname: Grün
authors.forename: A M
authors.initials: AM
authors.lastname: Rijs
authors.forename: F
authors.initials: F
authors.lastname: Walz
authors.forename: F
authors.initials: F
authors.lastname: Breher
authors.forename: R
authors.initials: R
authors.lastname: Diller
authors.forename: M
authors.initials: M
authors.lastname: Gerhards
authors.forename: W
authors.initials: W
authors.lastname: Klopper