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. Many of our current activities involve close cooperation with experimental groups and industry partners.

Representative publications

Thermal Synthesis of Perchlorinated Oligosilanes: A Fresh Look at an Old Reaction
F. Neumeier, J. I. Schweizer, L. Meyer, A. G. Sturm, A. Nadj, N. Auner, M. C. Holthausen

Chem. Eur. J. (2017) DOI: 10.1002/chem.201702224

A square-planar osmium(II) complex
J. Abbenseth, M. Diefenbach, S. C. Bete, C. Würtele, C. Volkmann, S. Demeshko, M. C. Holthausen, S. Schneider

Chem. Commun. (2017) DOI: 10.1039/C7CC01569K

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 (2017) DOI: 10.1002/anie.201701504

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. (2017) DOI: 10.1039/C6SC04820J

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. (2016) DOI: 10.1002/chem.201604829

Redox-active N-Heterocyclic Germylenes and Stannylenes with a Ferrocene-1,1'-diyl Backbone
U. Siemeling, J. Oetzel, N. Weyer, C. Bruhn, M. Leibold, B.Gerke, R. Pöttgen, M.Maier, R. F. Winter, M. C. Holthausen

Chem. Eur. J. (2016) DOI: 10.1002/chem.201605074

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. (2016) DOI: 10.1002/chem.201602724; Chosen as Hot Paper

Oxygen Reduction with a Bifunctional Iridium Dihydride Complex
C. Schiewek, J. Meiners, M. Förster, C. Würtele, M. Diefenbach, M. C. Holthausen, S. Schneider

Angew. Chem. Int. Ed. (2015) DOI: 10.1002/anie.201504369

One-Step Synthesis of a [20]Silafullerane with an Endohedral Chloride Ion
J. Tillmann, J. H. Wender, U.Bahr, M. Bolte, H.-W. Lerner, M. C. Holthausen and M. Wagner

Angew. Chem. Int. Ed. 54, 5429 (2015); Chosen as VIP paper

Base-Free Methanol Dehydrogenation Using a Pincer-Supported Iron Compound and Lewis Acid Co-catalyst
E. A. Bielinski, M. Förster, Y. Zhang, W. H. Bernskoetter, N. Hazari and M. C. Holthausen
ACS Catal. 5, 2404 (2015)

A Preorganized Diboryl Pincer as Highly Efficient One- and Two-Electron Trap
A. Hübner, T. Kaese, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
J. Am. Chem. Soc. 137, 3705 (2015)

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)

Confirmation of an early postulate: On the existence of B-C-B (2e3c) bonding in organo(hydro)boranes
A. Hübner, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
Angew. Chem. 51, 12514 (2012) Chosen as VIP paper

Unexpected thermal decomposition of the "Alder carbene" (iPr₂N)₂C
T. Schulz, M. Leibold, C. Färber, M. Maurer, T. Porsch, M. C. Holthausen, U. Siemeling
Chem. Commun. 48, 9123 (2012)

Facile ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand
B. Askevold, S. Tussupbayev, M. Diefenbach, E. Herdtweck, M. C. Holthausen, S. Schneider
Nature Chemistry 3, 532 (2011) Highlights in: Nature Chemistry 3, 502 (2011), Chemistry World May 23, 2011

Main-chain boron-containing oligophenylenes via ring-opening polymerization of 9-H-9-borafluorene
A. Hübner, Z.-W. Qu, U. Englert, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
J. Am. Chem. Soc. 133, 4596 (2011), Highlight in: C&E News March 21, 41 (2011)
The perchlorinated silanes Si₂Cl₆ and Si₃Cl₈ as source of SiCl₂
F. Meyer-Wegner, A. Nadj, M. Bolte, N. Auner, M. Wagner, M. C. Holthausen, H.-W. Lerner
Chem. Eur. J. 17, 4715 (2011)
Quantum chemical assessment of the binding energy of CuO⁺
E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen
J. Chem. Phys. 134, 064304 (2011)