In-depth exploration of the photophysics of a trinuclear palladium complex

• Published in: Physical chemistry chemical physics : PCCP Vol. 16; no. 18; pp. 8332 - 8338
• Main Authors: Schmitt, Y, Chevalier, K, Rupp, F, Becherer, M, Grün, A, Rijs, A. M, Walz, F, Breher, F, Diller, R, Gerhards, M, Klopper, W
• Format: Journal Article
• Language: English
• Published: England 14.05.2014
• Subjects: Excitation spectra; Femtosecond; Luminescence; Mathematical analysis; Molecular beams; Palladium; Spectroscopic analysis; Spectroscopy
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c4cp00175c

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 [Pd 3 {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 A 1 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. A detailed theoretical and spectroscopic study on the electronically excited states of a highly symmetric, trinuclear palladium complex is presented both in the gas phase and in solution.