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Third-party-funded project

Title:
"Laser Spectroscopy for Structural Characterization of Metal-bounded Molecules and Spectroscopy of Excited Electronic States" within the "Sonderforschungsbereich 347: Selective Reactions of Metal-Activated Molecules".

Project management at the University of Würzburg:

• Prof. Dr. Wolfgang Kiefer , 09318886330

Participating scientists:

• Prof. Dr. Arnulf Materny
• Dr. Damien Moigno
• Dr. Claudia Fickert
• Dr. Axel Gbureck
• Dr. Volker Nagel
• Dipl. Phys. Monica Bolboaca
• Dipl. Phys. Ioana Pavel
• Dr. Achim Vierheilig
• Prof. Dr G. Bringmann , Institut für Organische Chemie, Universität Würzburg
• Prof. Dr B. Engels , Institut für Organische Chemie, Universität Würzburg
• Prof. Dr H. Werner , Institut für Anorganische Chemie, Universität Würzburg
• Prof. Dr W. Malisch , Institut für Anorganische Chemie, Universität Würzburg
• Prof. Dr D. Stalke , Institut für Anorganische Chemie, Universität Würzburg
• Prof. Dr W. Schenk , Institut für Anorganische Chemie, Universität Würzburg
• Prof. Dr V. Engel , Institut für Physikalische Chemie, Universität Würzburg
• Prof. Dr P. Comba , Anorganisch Chemisches Institut, Universität Heidelberg
• Prof. Dr J. Sundermeyer , Institut für Anorganische Chemie, Univerität Marburg
• Dr. S. Cinta , Physics Department, Babes-Bolyai University, Cluj-Napoca, Romania

Abstract:
Within the "Sonderforschungsbereich 347" the bonding situation in metal-bounded molecules is investigated in a close collaboration with colleagues from the organic and inorganic chemistry department. In doing so besides the infrared spectroscopy mainly the linear Raman spectroscopy is applied. The resulting vibrational spectra represent a "fingerprint" of the investigated molecule. By comparing the experimental results with theoretical methods such as density functional theory statements about the strength and nature of the various bonds can be made.

Key words:
    Vibrational spectroscopy
    Density functional theory

Projekt period: from 01.1999 to 12.2001

Funding institution:
DFG ( (Sonderforschungsbereich 347, vierte Förderungsperiode) )

Preceding project:
SFB 347, dritte Förderperiode

Publications:

• [1] H. Börzel, P. Comba, C. Katsichtis, W. Kiefer, A. Lienke, V. Nagel and H. Pritzkov. (1999). Stabilization of Copper Dioxygen Compounds: Design, Synthesis and Characterization. (monograph)
• [2] W. Malisch, H. Jehle, S. Möller, G. Thum, J. Reising, A. Gbureck, V. Nagel, C. Fickert , W. Kiefer and M. Nieger. (1999). Iron and ruthenium fragment substituted disilanes C5R5(OC)2M-Si2X5 (R=H, Me; M=Fe, Ru; X=Cl, H): synthesis, structural and Raman spectroscopic characterisation, DFT calculation. (monograph)
• [3] G. Wahl, D. Kleinhenz, A. Schorm, J. Sundermeyer, R. Stowasser, C. Rummey, G. Bringmann, C. Fickert and W. Kiefer. (1999). Peroxomolybdenum complexes as epoxidation catalysts in biphasic hydrogen peroxide activation: Raman spectroscopic studies and density functional calculations. (monograph)
• [4] A. Gbureck, V. Nagel and W. Kiefer. (1999). Density functional theory calculations and vibrational spectroscopy on organometallic complexes. (monograph)
• [5] M. Pfeiffer, F. Baier, T. Stey, D. Leusser, D. Stalke, B. Engels, D. Moigno and W. Kiefer. (2000). Di(2-pyridyl)-Amides and -Phosphides: Synthesis, Reactivity, Structures, Raman Experiments and Calculations. (monograph)
• [6] D. Moigno, W. Kiefer, J. Gil-Rubio and H. Werner. (2000). Vibrational spectroscopy studies and density functional theory calculations on square-planar vinylidene, carbonyl and ethylene rhodium(I) complexes. (monograph)
• [7] D. Moigno, M. Pfeiffer, D. Stalke, and W. Kiefer. (2000). Di(2-pyridyl)-amides and phosphides: Syntheses, reactivity, structures, Raman-experiments and calculations. (monograph)
• [8] D. Moigno, J. Gil-Rubio, H. Werner, and W. Kiefer. (2000). Vibrational spectroscopy studies and density functional theory calculations on square-planar vinylidene, carbonyl and ethylene rhodium(I) complexes. (monograph)
• [9] S. Wingerter, M. Pfeiffer, T. Stey, M. Bolboaca, W. Kiefer, V. Chandrasekhar, and D. Stalke. (2001). The iminophosphorane Ph3P=NSiMe3 as a synthon for M-Caryl sigma bonds (M = In, Fe, Ge) implementing imino sidearm donation. (monograph)
• [10] D. Moigno, W. Kiefer, B. Callejas-Gaspar, J. Gil-Rubio, and H. Werner. (2001). Metal-carbon vibrational modes as a probe of the trans influence in vinylidene and carbonyl rhodium(I) complexes. (monograph)
• [11] D. Moigno, I. Pavel, S. Cinta, and W. Kiefer. (2001). Vibrational spectroscopy and theoretical studies on organometallic complexes. (monograph)
• [12] D. Moigno, I. Pavel, W. Kiefer, H. Jehle, and W. Malisch. (2002). A theoretical study of the reaction products created by irradiation of the carbonyl iron silyl complexes [Cp (CO)2FeSiH2Me] and [Cp(CO)2FeSiCH2 SiH3]. (monograph)
• [13] A. Vierheilig, D. Moigno, W. Kiefer, and A. Materny. (2002). The transition metal complex (eta 5-C5H5)Fe(CO)2Cl in its neutral, anionic, and cationic states ? density functional calculations and mass spectroscopical investigations. (monograph)
• [14] D. Moigno, B. Callejas-Gasper, J. Gil-Rubio, C.D. Brandt, H. Werner, and W. Kiefer. (2002). Preparation, molecular structure, and fundamental vibrational modes of the dinuclear complexes trans- [{RhX(PiPr3)2}2{mu-1,3-(CN)2C6H4}]. (monograph)
• [15] W.A. Schenk, B. Vedder, M. Klüglein, D. Moigno, and W. Kiefer. (2002). Synthesis, structure, DFT calculations, and full vibrational analysis of the prototypical thioformaldehyde complex mer-[W(CO)3(Me2PC2H4PMe2)(eta2-S=CH2)]. (monograph)
• [16] M. Bolboaca, M. Pfeiffer, D. Stalke, and W. Kiefer. (2002). Vibrational and theoretical investigations of phenyl-substituted iminophos-phorane and its corresponding organolithium complex. (monograph)
• [17] I. Pavel, D. Moigno, M. Vögler, H. Jehle, H. Käb, W. Malisch, and W. Kiefer. (2002). Vibrational spectroscopy and density functional theory calculations on iron silyl complexes [Cp(OC)2Fe]2SiX2 (X=H, OH, F, Cl, Br, I). (monograph)
• [18] M. Pfeiffer, M. Bolboaca, D. Stalke, and W. Kiefer. (2002). Vibrational spectroscopy investigation and density functional theory calculations on diphenylphosphanyl(trimethylsilyl)amine ligand and the corresponding zinc complex. (monograph)
• [19] M. Pfeiffer, A. Murso, L. Mahalakshmi, D. Moigno, W. Kiefer, and D. Stalke. (2002). Experimental and Computational Study on a Variety of Structural Motifs and Coordination Modes in Aluminium Complexes of Di(2-pyridyl)amides and -phosphanides. (monograph)
• [20] D. Moigno, B. Callejas-Gaspar, J. Gil-Rubio, H. Werner, and W. Kiefer. (2002). The metal-carbon bond in vinylidene, carbonyl, isocyanide and ethylene complexes. (monograph)
• [21] V. Nagel, C. Fickert, H. Jehle, M. Hohmann, M. Vögler, W. Malisch and W. Kiefer. (1999). Photochemistry studies of matrix isolated carbonyl iron silyl complexes by FT-IR spectroscopy. (monograph)
• [22] M. Kindermann, V. Nagel, P. Scholz, C. Hahn, R. Taube and W. Kiefer. (1999). Difference of olefin coordination in mono- and di-cationic organometallic rhodium(I) and palladium(II) complexes studied by Raman spectroscopy. (monograph)
• [23] C. Fickert, V. Nagel, W. Kiefer, G. Wahl and J. Sundermeyer. (1999). A Raman spectroscopic study of molybdenum and tungsten dioxo complexes containing related cyclopentadienyl and trispyrazolylborato ligands. (monograph)