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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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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; 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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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)
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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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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)
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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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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)
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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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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)
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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)
Datenschutz nach Artikel 13 EU DSGVO
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Zuletzt aktualisiert am Montag, den 03. Mai 2021 um 09:25 Uhr |
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Open Positions
News
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Sep 9–10th, 2021
Hendrik and Prof. Holthausen joined the Anglo-German Inorganic Chemistry conference (AGICHEM) 2021.
Aug 19th, 2021
Our joint manuscript with the Siemeling group (Kassel) "Reactivity of an N-heterocyclic silylene with a 1,1’-ferrocenediyl backbone towards carbonyl compounds, including carbon suboxide" has just been accepted for publication in Chemical Communications!
Jul 27th, 2021
Stabilizing Diphosphorus: The university published a press release about our latest paper.
Jun 7th, 2021
Our joint manuscript with the Schneider group (Göttingen) "Stabilizing P≡P: P22–, P2⋅–, and P20 as bridging ligands" has just been accepted for publication in Chem!
Apr 27th, 2021
Congratulations to our Master student Patrick Zehner to handing in his thesis entitled "Quantenchemische Untersuchungen zur H2-Aktivierung an Silylenen"!
Feb 24th, 2021
Hendrik joined the Catalysis Talks webinar jointly organized by the YECN and YEuCat and gave a talk on "A Platinum(II) Metallonitrene – Quantum Chemical Investigations of the Reactive Intermediate of Catalytic Nitrogen Transfer Reactions".
Dec 10th, 2020
Congratulations to Josef Wender who successfully defended his PhD thesis entitled “Quantenchemische Untersuchungen von Siliciumverbindungen“.
Oct 6th, 2020
Our joint manuscript with the Radius group (Würzburg), Todd Marder and Holger Braunschweig "Coligand Role in the NHC Nickel catalyzed C–F Bond Activation: Investigations on the Insertion of bis(NHC) Nickel into the C–F Bond of Hexafluorobenzene" has just been accepted for publication in Chemical Science!
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