Heidelberg 2015 – scientific programme

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MO: Fachverband Molekülphysik

MO 10: Experimental Techniques

MO 10.5: Talk

Tuesday, March 24, 2015, 15:30–15:45, PH/SR106

Microsolvation and coordination changes in a dinuclear iron-palladium complex in isolation — •Maximilian Gaffga, Johannes Lang, Isabel Munstein, Werner R. Thiel, and Gereon Niedner-Schatteburg — Fachbereich Chemie und Forschungszentrum OPTIMAS Technische Universität Kaiserslautern, Germany

We have applied a combination of mass spectrometric and spectroscopic techniques to determine the composition and structure of isolated cationic dinuclear transition metal complexes in the gas phase. The ions are stored in a Paul trap after creation by electrospray ionization (ESI) for collision induces dissociation (CID) and Infrared Multi Photon Dissociation (IRMPD) investigations. Solvent residues after the ESI process serve as a model system for microsolvation. Fragmentation reactions of these complexes are investigated in detail by CID experiments. These studies lead to surprising information about the fragmentation behavior of the complexes. The combination of DFT calculations and CID results allow for a better understanding of these fragmentation pathways. These investigations exhibit reliable structure proposals of prominent product ions. Assignment of vibrational bands and identification of the complex coordination pattern arise from comparison of IRMPD spectra in the range of 1200-4000 cm-1 to calculated spectra (B3LYP/cc-pvDZ,ECP).