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

  • Thermal Synthesis of Perchlorinated Oligosilanes: A Fresh Look at an Old Reaction

    F. Neumeyer, J. I. Schweizer, L. Meyer, A. G. Sturm, A. Nadj, N. Auner, M. C. Holthausen

    Chem. Eur. J. 23,12399 (2017)

  • A square-planar osmium(II) complex

    J. Abbenseth, M. Diefenbach, S. C. Bete, C. Würtele, C. Volkmann, S. Demeshko, M. C. Holthausen, S. Schneider

    Chem. Commun. 53, 5511 (2017)

  • Dinitrogen Splitting Coupled to Protonation

    G. A. Silantyev, M. Förster, B. Schluschaß, J. Abbenseth, C. Würtele, C. Volkmann, M. C. Holthausen, S. Schneider

    Angew. Chem. Int. Ed. 56, 5872 (2017)

  • 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. 8, 3031 (2017) 

  • Copper-Mediated Selective Hydroxylation of a Non-Activated C-H Bond in Steroids: A DFT Study of Schönecker's Reaction

    P. Gupta, M. Diefenbach, M. C. Holthausen, M. Förster

    Chem. Eur. J. 23, 1427 (2017)

  • 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. 23, 1187 (2017)

  • Unraveling the Amine-Induced Disproportionation Reaction of Perchlorinated Silanes – A DFT Study

    J. I. Schweizer, L. Meyer, A. Nadj, M. Diefenbach, M. C. Holthausen

    Chem. Eur. J. 22, 14328 (2016); Chosen as Hot Paper

  • Oxygen Reduction with a Bifunctional Iridium Dihydride Complex

    C. Schiewek, J. Meiners, M. Förster, C. Würtele, M. Diefenbach, M. C. Holthausen, S. Schneider

    Angew. Chem. Int. Ed. 54,15271 (2015)

  • 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 Donnerstag, den 26. Oktober 2017 um 11:38 Uhr
 
 

Upcoming

20.12.2017 Dr. Helten

Dr. Holger Helten (RWTH Aachen)

Silicon/Boron Exchange Routes to Conjugated Organoboron Oligomers and Polymers
 
06.12.2017 Dr. Pammer

Dr. Frank Pammer (Univ. Ulm)

Electron-poor N-Heterocycles and N→B-Ladder Boranes as Lead Structures for Organic n-Type Materials
 
29.11.2017 Prof. Lacôte

Prof. Emmanuel Lacôte (Université Claude Bernard Lyon 1 - CNRS()

New opportunities at the inorganic/organic interface:
NHC-Boranes and Organopolyoxometalates
 

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