Research Profile

Our central field of research is Computational Chemistry, with a focus on Quantum Chemistry. We apply ab initio or density functional methods to explore reaction mechanisms and to understand the structure and spectroscopy of molecules with unusual electronic and magnetic properties. Our research interests are interdisciplinary and cover areas such as main-group and bioinorganic chemistry, homogenous catalysis, material science, molecular energy carriers, and gas phase chemistry. In recent years our research activities have expanded with a special focus on silicon chemistry and plasma chemistry, fields in which we have started to pursue experimental work as well. Many of our current activities involve close cooperation with experimental groups and industry partners.

Representative publications

  • Acid/base triggered interconversion of μ-η2:η2-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands

    V. E. Goswami, A. Walli, M. Förster, S. Dechert, S. Demeshko, M. C. Holthausen, F. Meyer

    Chem. Sci. (2017) DOI: 10.1039/C6SC04820J

  • Redox-active N-Heterocyclic Germylenes and Stannylenes with a Ferrocene-1,1'-diyl Backbone

    U. Siemeling, J. Oetzel, N. Weyer, C. Bruhn, M. Leibold, B.Gerke, R. Pöttgen, M.Maier, R. F. Winter, M. C. Holthausen

    Chem. Eur. J. (2016) DOI: 10.1002/chem.201605074

  • One-Step Synthesis of a [20]Silafullerane with an Endohedral Chloride Ion

    J. Tillmann, J. H. Wender, U.Bahr, M. Bolte, H.-W. Lerner, M. C. Holthausen and M. Wagner

    Angew. Chem. Int. Ed. 54, 5429 (2015)Chosen as VIP paper

  • Base-Free Methanol Dehydrogenation Using a Pincer-Supported Iron Compound and Lewis Acid Co-catalyst
    E. A. Bielinski, M. Förster, Y. Zhang, W. H. Bernskoetter, N. Hazari and M. C. Holthausen
    ACS Catal. 5, 2404 (2015)
  • A Preorganized Diboryl Pincer as Highly Efficient One- and Two-Electron Trap
    A. Hübner, T. Kaese, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    J. Am. Chem. Soc. 137, 3705 (2015)
  • Confirmed by X-ray crystallography: The B•B one-electron σ bond
    A. Hübner, A. M. Diehl, M. Diefenbach, B. Endeward, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Angew. Chem. 53, 4832 (2014)
    Chosen as VIP papernewspaper article (Neue Zürcher Zeitung)
  • Confirmation of an early postulate: On the existence of B-C-B (2e3c) bonding in organo(hydro)boranes
    A. Hübner, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Angew. Chem. 51, 12514 (2012) Chosen as VIP paper
  • Unexpected thermal decomposition of the "Alder carbene" (iPr2N)2C
    T. Schulz, M. Leibold, C. Färber, M. Maurer, T. Porsch, M. C. Holthausen, U. Siemeling
    Chem. Commun. 48, 9123 (2012)
  • Main-chain boron-containing oligophenylenes via ring-opening polymerization of 9-H-9-borafluorene
    A. Hübner, Z.-W. Qu, U. Englert, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    J. Am. Chem. Soc. 133, 4596 (2011)Highlight in: C&E News March 21, 41 (2011)
  • The perchlorinated silanes Si2Cl6 and Si3Cl8 as source of SiCl2
    F. Meyer-Wegner, A. Nadj, M. Bolte, N. Auner, M. Wagner, M. C. Holthausen, H.-W. Lerner
    Chem. Eur. J. 17, 4715 (2011)
  • Quantum chemical assessment of the binding energy of CuO+
    E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen
    J. Chem. Phys. 134, 064304 (2011)
Zuletzt aktualisiert am Freitag, den 15. September 2017 um 16:01 Uhr


03.05.2017 Prof. Jens Müller

Prof. Jens Müller (Univ. of Saskatchewan, Canada)

Strained sandwich compounds as monomers for metallopolymers:
Syntheses, structures, and mechanisms
26.04.2017 Prof. Michael Ingleson

Prof. Michael Ingleson (Univ. of Manchester)

Electrophilic boranes for the formation of C-B bonds:
Facilitating the generation of boronate esters and “B-doped” organic materials
01.02.2017 Prof. Maik Finze

Prof. Maik Finze (Univ. Würzburg)

Homoleptische und gemischt-substituierte Cyanoborat-Anionen –
Ionische Flüssigkeiten, reaktive Salze, Koordinationsverbindungen und mehr


Open Positions

Bachelor/Master Projects

We are steadily offering projects for highly motivated students - please drop in and talk to us.

Post doc Positions
PhD Positions