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We are currently looking for talented and highly motivated PhD students! Further information
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
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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 Freitag, den 29. März 2019 um 13:34 Uhr |
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Open Positions
News
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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".
Feb 18th, 2019
Congratulations to Lioba Meyer who successfully defended her PhD thesis entitled "Quantenchemische Untersuchungen zur baseninduzierten Reaktivität von Silanen".
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