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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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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!
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".
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