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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
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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. (2024) DOI: 10.1038/s41557-024-01597-8
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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)
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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"
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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: Nachr. Chem. 69, 67 (2021), Trends Chem. 3, 251 (2021)
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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.de, press release; Highly Cited Paper (Web of Science)
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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)
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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)
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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 profile, cover picture
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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)
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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)
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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"
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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)
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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)
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