Welcome

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

  • Triplet carbenes with transition-metal substituents
    Z.-J. Lv, K. A. Eisenlohr, R. Naumann, T. Reuter, H. Verplancke, S. Demeshko, R. Herbst-Irmer, K. Heinze, M. C. Holthausen, S. Schneider
    Nat. Chem. 16, 1788 (2024)highlight in: Nat. Chem. 16, 1741 (2024)
     
  • C–H Bond Activation by Iridium(III) and Iridium(IV) Oxo Complexes
    M. A. Tepaske, A. Fitterer, H. Verplancke, D. Delony, M. C. Neben, B. de Bruin, M. C. Holthausen, S. Schneider
    Angew. Chem. Int. Ed. 63, e2002316729 (2023)
     
  • Müller−Rochow Reloaded: Single-Step Synthesis of Bifunctional Monosilanes
    A. G. Sturm, T. Santowski, T. Felder, K. M. Lewis, M. C. Holthausen, N. Auner
    Organometallics 41, 1960 (2022)highlighted as “Editors Choice”
     
  • A Platinum(II) Metallonitrene with a Triplet Ground State
    J. Sun, J. Abbenseth, H. Verplancke, M. Diefenbach, B. de Bruin, D. Hunger, C. Würtele, J. van Slageren, M. C. Holthausen, S. Schneider
    Nat. Chem. 12, 1054 (2020); press release (english version)
    highlight in:
     Nachr. Chem. 69, 67 (2021)Trends Chem. 3, 251 (2021)
     
  • The reductive coupling of dinitrogen
    M.-A. Légaré, M. Rang, G. Bélanger-Chabot, J. I. Schweizer, I. Krummenacher, R. Bertermann, M. Arrowsmith, M. C. Holthausen, H. Braunschweig
    Science 363, 1329 (2019)highlight in: spektrum.depress releaseHighly Cited Paper (Web of Science)
     
  • Reductive nitric oxide coupling at a dinickel core: Isolation of a key cis-hyponitrite intermediate en route to N2O formation
    E. Ferretti, S. Dechert, S. Demeshko, M. C. Holthausen, F. Meyer
    Angew. Chem. Int. Ed. 58, 1705 (2019)
     
  • Intercepting the Disilene-Silylsilylene Equilibrium
    M. W. Stanford, J. I. Schweizer, M. Menche, G. S. Nichol, M. C. Holthausen, M. J. Cowley
    Angew. Chem. Int. Ed. 58, 1329 (2019)
     
  • Hydrosilane synthesis by catalytic hydrogenolysis of chlorosilanes and silyl triflates
    A. Glüer, J. I. Schweizer, U. Karaca, C. Würtele, M. Diefenbach, M. C. Holthausen, S. Schneider
    Inorg. Chem. 57, 13822 (2018)
     
  • Aerobic aliphatic hydroxylation reactions by copper complexes: A simple clip-and-cleave concept
    J. Becker, Y. Y. Zhyhadlo, E. D. Butova, A. Fokin, F. M. Metz, P. R. Schreiner, M. Förster, M. C. Holthausen, P. Specht, S. Schindler
    Chem. Eur. J. 24, 15543 (2018)highlighted as “Hot Paper”cover profilecover picture
     
  • 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)

     
  • 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)

     
  • 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”
     
  • A Disilene Base Adduct with a Dative Si–Si Single Bond
    J. I. Schweizer, M. G. Scheibel, M. Diefenbach, F. Neumeyer, C. Würtele, N. Kulminskaya, R. Linser, N. Auner, S. Schneider, and M. C. Holthausen
    Angew. Chem. Int. Ed. 55,1782 (2016)
    highlight in: Nachr. Chem. 65, 245 (2017)
     
  • 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)