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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

  • 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: article (Spektrum.de), press release
  • 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"
    cover profilecover picture
  • 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 Freitag, den 29. März 2019 um 13:34 Uhr
 
 

News

Complete newsfeed

Aug 15– Aug 18th, 2019

The Holthausen Group joined the Schneider group (University Göttingen) and Siewert group (University Göttingen) for scientific and social exchange in Wölpinghausen. Daniel and Hendrik were invited to present the methods used in ther research and gave talks on "Theoretical Prediction of NMR-Parameters" and "Multiconfigurational Wavefunctions for Chemical Applications".

 

Jun 30– Jul 5th, 2019

Myron, Uhut, Daniel, Julia and Prof. Holthausen joined the 13th International Conference on Heteroatom Chemistry in Prague.

 

Jun 30– Jul 5th, 2019

Hendrik and Dr. Diefenbach joined the 9th Molecular Quantum Mechanics Conference in Heidelberg.

 

Jun 9th, 2019

Our joint manuscript with the Schneider group (Göttingen) "Oxidative Coupling of Terminal Rhenium Pnictide Complexes" has just been accepted for publication in Angewandte Chemie!

 

Jun 2nd, 2019

Our joint manuscript with the Schneider group (Göttingen) "A Terminal Iridium Oxo Complex with a Triplet Ground State" has just been accepted for publication in Angewandte Chemie!

 

Apr 26th, 2019

Our joint manuscript with the Auner group (Frankfurt) "Making Use of the Direct Process Residue: Synthesis of Bifunctional Monosilanes" has just been accepted for publication in Chemistry – A European Journal!

 

Apr 9th, 2019

Our joint manuscript with the Braunschweig group (Würzburg) "Synthesis and reduction chemistry of mixed-Lewis-base-stabilized chloroborylenes" has just been accepted for publication in Chemical Science!

 

Mar 22nd, 2019

Our joint manuscript with the Braunschweig group (Würzburg) "The reductive coupling of dinitrogen" has just been published in Science!

 

Mar 11-13th, 2019

Dr. Diefenbach gave a talk on "Quantum Chemical Assessment of Binding Energies" as an invited speaker at the BENCh Kickoff-Meeting at Burg Bodenstein within the DFG Research Training Group RTG2455 "Benchmark experiments for numerical quantum chemistry".