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

Nov 21st, 2022

Our joint manuscript with the Schneider group (Göttingen) "Stabilizing Doubly Deprotonated Diazomethane: Isolable Complexes with CN22– and CN2 Radical Ligands" has just been accepted for publication in the Journal of the American Chemical Society!

 

Sep 7 – 9th, 2022

Hendrik, Kim, and Prof. Holthausen joined the Koordinationschemie-Treffen (KCT) 2022 in Jena, where Hendrik gave a Talk on "The Reaction of Metallonitrenes with Aldehydes: Quantum Chemistry on the Torture Track".

 

Aug 28th – Sep 2nd, 2022

Hendrik, Myron, Uhut and Prof. Holthausen joined the International Conference on Coordination Chemistry (ICCC) 2022 in Rimini (IT).

 

Aug 19th, 2022

Our joint manuscript with the Siemeling group (Kassel) "A crystalline cyclic (alkyl)(amino)carbene with a 1,1′-ferrocenylene backbone" has just been accepted for publication in Chemical Communications!

 

Aug 8th, 2022

Our recently published paper is featured on the Organometallics cover!

 

Jul 22nd, 2022

Our joint manuscript with the Auner group (Frankfurt) and Momentive Performance Materials "Müller−Rochow Reloaded: Single-Step Synthesis of Bifunctional Monosilanes" has just been accepted for publication in Organometallics!

 

Feb 1st, 2022

Welcome to Alessandro Grida who just started his PhD thesis with our group!

 

Dec 14th, 2021

Our joint manuscript with the Schneider group (Göttingen) and the Powers group (Texas A&M) "Nitrogen Atom Transfer Catalysis by Metallonitrene C–H Insertion: Photocatalytic Amidation of Aldehydes" has just been accepted for publication in Angewandte Chemie!

 

Oct 29th, 2021

Our joint manuscript with the Schneider group (Göttingen) "Rhenium-mediated Conversion of Dinitrogen and Nitric Oxide to Nitrous Oxide" has just been accepted for publication in Angewandte Chemie!