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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

  • 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)
  • Lewis-Base catalyzed selective chlorination of monosilanes
    A. G. Sturm, J. I. Schweizer, L. Meyer, T. Santowski, N. Auner, M. C. Holthausen
    Chem. Eur. J. 24, 17796 (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. J24, 15543 (2018); Highlighted as "Hot Paper"
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  • An iridium(III/IV/V) redox series featuring a terminal imido complex with triplet ground state
    M. Kinauer, M. Diefenbach, H. Bamberger, S. Demeshko, E. J. Reijerse, C. Volkmann, C. Würtele, J. van Slageren, Max C. Holthausen, B. de Bruin, S. Schneider
    Chem. Sci. 9, 4325 (2018) 
  • 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)

  • 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

  • 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)

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Zuletzt aktualisiert am Dienstag, den 22. Januar 2019 um 12:13 Uhr


Complete newsfeed

Jan 22nd, 2019

Prof. Holthausen gave a talk on "Taming the Dichlorosilylene – Theoretical Perspectives on Selectivity" at the Freie Universität of Berlin within the inorganic chemistry colloquium.


Jan 9th, 2019

Our joint manuscript with the Auner group (Frankfurt) and Momentive Performance Materials "Synthesis of Functional Monosilanes from Disilane Cleavage with Phosphonium Chlorides" has just been accepted for publication in Chemistry A European Journal!


Dec 13–14th, 2018

Prof. Holthausen gave a talk on "Perchlorosilanes - Selective Plasma Formation and Unexpected Reactivity" at the New Frontiers in Chemical Science (NFCS) conference in Bombay (India).


Dec 4th, 2018

Our joint manuscript with the Meyer group (Göttingen) "Reductive nitric oxide coupling at a dinickel core: Isolation of a key cis-hyponitrite intermediate en route to N2O formation" has just been accepted for publication in Angewandte Chemie! It has been selected as "very important paper"! 


Nov 22nd, 2018

Congratulations to Moritz Förster who successfully defended his PhD thesis entitled "Quantenchemische Untersuchungen zu Übergangsmetall-Verbindungen: Aktiverung kleiner Moleküle und bioanorganische Chemie von [Cu2O2]2+-Komplexen" with distinction (summa cum laude).


Nov 21st, 2018

Our joint manuscript with the Cowley group (University of Edinburgh) "Intercepting the Disilene-Silylsilylene Equilibrium" has just been accepted for publication in Angewandte Chemie! All reviewers rated it "highly important"! 


Nov 20th, 2018

"Reactive Dimerization of an N-heterocyclic Plumbylene: CH Activation with PbII", our joint manuscript with the Siemeling group (Universität Kassel) has just been accepted for publication in Angewandte Chemie!