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

  • 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)
  • Reactive Dimerization of an N-heterocyclic Plumbylene: CH Activation with PbII
    R. Guthardt, J. Oetzel, J. I. Schweizer, C. Bruhn, R. Langer, M. Maurer, J. Vícha, P. Shestakova, M. C. Holthausen, U. Siemeling
    Angew. Chem. Int. Ed. 58, 1387 (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)
  • 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 Montag, den 03. Mai 2021 um 09:25 Uhr
 
 

News

Complete newsfeed

Oct 6th, 2023

Our joint manuscript with the Braunschweig group (Würzburg) "Experimental and Computational Study of a Confirmed Borylene-to-Diborene Dimerization" has just been accepted for publication in the Journal of the American Chemical Society!

 

Sep 27th, 2023

Our joint manuscript with the Ye group (Würzburg) "A Journey from Benzoborirene to Benzoborole-Supported 1,2-Diimine and antiaromatic Borolediide" has just been accepted for publication in Angewandte Chemie!

 

May 24th, 2023

Our joint manuscript with the Stopkowicz group (Saarbrücken) and the Roemelt group (Berlin) "Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen-Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes" has just been accepted for publication in the Israel Journal of Chemistry!

 

May 12th, 2023

Our joint manuscript with the Siemeling group (Kassel) "Ferrocene-Based N-Heterocyclic Plumbylenes [Fe{(η5-C5H4)NSiMe2R}2Pb:]: Influence of the Steric Demand of the N-Substituents on Their Dimerization via C–H Activationwith PbII" has just been accepted for publication in Chemistry an Asian Journal!

 

Mar 28th, 2023

Our joint manuscript with the Braunschweig group (Würzburg) and Marc-André Légaré (Montreal) "Achieving Control over the Reduction/Coupling Dichotomy of N2 by Boron Metallomimetics" has just been accepted for publication in the Journal of the American Chemical Society!

 

Mar 1st, 2023

Welcome to Arnd Fitterer who just started his PhD thesis with our group!

 

Feb 1st, 2022

Welcome to Kevin Kirchgessner-Prado who just started his PhD thesis with our group!

 

Dec 7th, 2022

Our joint manuscript with the Auner group (Frankfurt) and Momentive Performance Materials "Siemens Reloaded: Chloride-Assisted Selective Hydrodechlorination of SiCl4 to HSiCl3" has just been accepted for publication in ChemSusChem, the Journal for Chemistry-Sustainability-Energy-Materials!