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 bioinorganic chemistry, homogenous catalysis, material science, molecular energy carriers, and gas phase chemistry. Many of our current activities involve close cooperation with experimental groups and industry partners.

Representative publications

• 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. (2016) DOI: 10.1002/chem.201602724; 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. (2015) DOI: 10.1002/anie.201504369

• 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, 5492 (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 paper, newspaper 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)

• Facile ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand
  B. Askevold, S. Tussupbayev, M. Diefenbach, E. Herdtweck, M. C. Holthausen, S. Schneider
  Nature Chemistry 3, 532 (2011) Highlights in: Nature Chemistry 3, 502 (2011), Chemistry World May 23, 2011

• 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)