List of Publications (as of 5/2018)

Books and Book Chapters

  • Transition Metals: Theory (Energies and Potential Energy Surfaces)
    M. C. HolthausenThe Encyclopedia of Mass Spectrometry, Volume 1: Theory and Ion Chemistry, P. B. Armentrout (Ed.), Elsevier Science, Amsterdam (2003)
  • Ethylene Polymerization by Zirconocene Catalysis
    P. K. Das, D. W. Dockter, D. R. Fahey, D. E. Lauffer, G. D. Hawkins, J. Li, T. Zhu, C. J. Cramer, D. G. Truhlar, S. Dapprich, R. D. J. Froese, M. C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov, D. G. Musaev, K. MorokumaTransition State Modeling for Catalysis, Chap. 17, D. G. Truhlar and K. Morokuma (Hrsg.), Am. Chem. Soc., Washington (1998)


  • Reactions of Si2Br6 with N-heterocyclic carbenes
    J. I. Schweizer, A. G. Sturm, T. Porsch, M. Berger, M. Bolte, N. Auner, M. C. Holthausen
    Z. Allg. Anorg. Chem. in print (2018)
  • S–H bond activation in hydrogen sulfide by NHC-stabilized silyliumylidene ions
    A. Porzelt, R. Baierl, J. I. Schweizer, P. Altmann, Max C. Holthausen, S. Inoue
    Inorganics 6, 54 (2018)
  • 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) 
  • 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. 23,12399 (2017)

  • 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. 53, 5511 (2017)

  • 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)

  • 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)

  • 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)
    Highlighted as "Hot Paper" 
  • Redox-Active N-Heterocyclic Germylenes and Stannylenes with a Ferrocene-1,1′-diyl Backbone

    J. Oetzel, N. Weyer, C. Bruhn, M. Leibold, B. Gerke, R. Pöttgen, M. Maier, R. F. Winter, M. C. Holthausen, U. Siemeling

    Chem. Eur. J. 23, 1187 (2017)

  • Reversible Dihydrogen Activation by Reduced Aryl Boranes as Main-Group Ambiphiles
    E. von Grotthuss, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Angew. Chem. Int. Ed. 55, 14067 (2016)

  • Unraveling the Amine-Induced Disproportionation Reaction of Perchlorinated Silanes – A DFT Study
    J. I. Schweizer, L. Meyer, A. Nadj, M. Diefenbach and M. C. Holthausen
    Chem. Eur. J. 22, 14328 (2016)Highlighted as "Hot Paper" 

  • 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. 2016, 55,1782Highlight: Nachr. Chem. 65, 245 (2017)

  • Highly Active Iron Catalyst for Ammonia Borane Dehydrocoupling at Room Temperature
    A. Glüer, M. Förster, V. Celinski, J. Schmedt auf der Günne, M. C. Holthausen and S. Schneider
    ACS Catal. 5, 7214 (2015)

  • Oxygen Reduction with a Bifunctional Iridium Dihydride Complex
    C. Schiwek, J. Meiners, M. Förster, C. Würtele, M. Diefenbach, M. C. Holthausen and S. Schneider
    Angew. Chem. Int. Ed. 54, 15271 (2015)

  • Insight into the Oriented Growth of Surface-Attached Metal-Organic Frameworks (SURMOFs):Surface Functionality, Deposition Temperature, and First Layer Order
    J.-L. Zjuang, M. Kind, C. M. Grytz, F. Farr, M. Diefenbach, S. Tussupbayev, M. C. Holthausen, A. Terfort
    J. Am. Chem. Soc. 137, 8237 (2015)

  • Selective Aromatic Hydroxylation with Dioxygen and Simple Copper Imine Complexes
    J. Becker, P. Gupta, F. Angersbach, F. Tuczek, C. Näther, M. C. Holthausen and S. Schindler
    Chem. Eur. J. 21, 11735 (2015)Highlighted as "Hot 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); Highlight: ACS Catal. 5, 5584-5585 (2015)
  • A Preorganized Ditopic Borane as Highly Efficient One- or Two-Electron-Trap
    A. Hübner, T. Kaese, M. Diefenbach, B. Endeward, M. Bolte, H.-W. Lerner, M. C. Holthausen and M. Wagner
    J. Am. Chem. Soc. 137, 3705 (2015)
  • 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); Highlighted as "Very Important Paper"

  • Square-Planar Ruthenium(II) Complexes: Control of Spin State by Pincer Ligand Functionalization
    B. Askevold, M. M. Khusniyarov, W. Kroener, K. Gieb, P. Müller, E. Herdtweck, F. W. Heinemann, M. Diefenbach, M. C. Holthausen, V. Vieru, L. F. Chibotaru and S. Schneider
    Chem. Eur. J. 21, 579-589 (2015); Highlighted as "Hot Paper" 
  • Well-Defined Iron Catalysts for the Acceptorless Reversible Dehydrogenation-Hydrogenation of Alcohols and Ketones
    S. Chakraborty, P. O. Lagaditis, M. Förster, E. A. Bielinski, N. Hazari, M. C. Holthausen, W. D. Jones and S. Schneider
    ACS. Catal. 4, 3994 (2014); "Highly Cited Paper" (Web of Science)

  • Efficient Access to Substituted Silafluorenes by Nickel-Catalyzed Reactions of Biphenylenes with Et2SiH2
    J. M. Breunig, P. Gupta, A. Das, S. Tussupbayev, M. Diefenbach, M. Bolte, M. Wagner, M. C. Holthausen, H.-W. Lerner
    Chem. Asian J. 11, 3163 (2014)

  • The calculation of Si-29 NMR chemical shifts of tetracoordinated silicon compounds in the gas phase and in solution
    C. Zhang, P. Patschinski, D. S. Stephenson, R. Panisch, J. H. Wender, M. C. Holthausen, H. Zipse
    Phys. Chem. Chem. Phys. 16, 16642 (2014)

  • 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) Highlighted as "Very Important Paper", Zeitungsartikel in der Neuen Zürcher Zeitung

  • Chloride-induced aufbau of perchlorinated cyclohexasilanes from Si2Cl6 – A mechanistic scenario
    J. Tillmann, L. Meyer, J. I. Schweizer, M. Bolte, H.-W. Lerner, M. Wagner, M. C. Holthausen
    Chem. Eur. J. 20, 9234 (2014)

  • Diastereoselective synthesis of a bicyclic β-lactam with penicillin G-like spectrum of activity by carbonylation of an acyclic diaminiocarbene
    T. Schulz, C. Färber, M. Leibold, C. Bruhn, P. Prochnow, J. E. Bandow, T. Schneider, T. Porsch, M. C. Holthausen, U. Siemeling
    Chem. Commun. 50, 2341 (2014)

  • Electrocyclic reactions of siloles: A combined experimental and theoretical study
    F. Meyer-Wegner, J. H. Wender, K. Falahati, T. Porsch, T. Sinke, M. Bolte, M. Wagner, M. C. Holthausen, H.-W. Lerner
    Chem. Eur. J. 20, 4681 (2014)

  • Fragmentation reactions of Si2Cl6+·  in the gas phase—A quantum-chemical and mass-spectrometric assessment
    E. M. L. Fink, A. Schießer, R. Berger, M. C. Holthausen
    Int. J. Mass Spectrom. 354-355, 378 (2013)

  • Effects of boron doping on the structural an optoelectronic properties of 9,10-diarylanthracenes
    Claas Hoffend, Martin Diefenbach, Estera Januszewski, Michael Bolte, Hans Wolfram Lerner, Max C. Holthausen and Matthias Wagner
    Dalton Trans 42, 13826 (2013)

  • Carbonylation of the simplest persistent diaminocarbene
    T. Schulz, C. Färber, M. Leibold, C. Bruhn, W. Baumann, D. Selent, T. Porsch, M. C. Holthausen, U. Siemeling
    Chem. Commun. 49, 6834 (2013)

  • 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. Int. Ed. 51, 12514 (2012)
  • Unexpected Thermal decomposition of the 'Alder carbene' (iPr2N)2C
    T. Schulz, M. Leibold, C. Färber, M. Maurer, T. Porsch, M. C. Holthausen, and U. Siemeling
    Chem. Commun. 48, 9123 (2012)

  • Synthesis, Coupling, and Condensation Reactions of 1,2-Diborylated Benzenes: An Experimental and Quantum-Chemical Study
    Ö. Seven, Z.-W. Qu, H. Zhu, M. Bolte, H.-W. Lerner, M. C. Holthausen, and Matthias Wagner
    Chem. Eur. J. 36, 11284 (2012)
  • Unexpected Disproportionation of Tetramethylethyldiamine-Supported Perchlorosilane Cl3SiSiCl3
    J. Tilmann, F. Meyer-Wegner, A. Nadj, J. Becker-Baldus, T. Sinke, M. Bolte, M. C. Holthausen, M. Wagner, and H.-W. Lerner
    Inorg. Chem. 51, 8599 (2012)
  • A Mechanistic Study of the Utilization of arachno-Diruthenaborane [(Cp*RuCO)2B2H6] as an Active Alkyne-Cyclotrimerization Catalyst
    K. Geetharani, Samat Tussupbayev, Julia Borowka, Max C. Holthausen, and Sundargopal Ghosh*
    Chem. Eur. J. 18, 8482 (2012)

  • Determination of the Conformation of the 2′OH Group in RNA by NMR Spectroscopy and DFT Calculations
    S. Nozinovic, P. Gupta, B. Fürtig, C. Richter, S. Tüllmann, E. Duchardt-Ferner, M. C. Holthausen, H. Schwalbe
    Angew. Chem. Int. Ed. 50, 5397 (2011)
  • Synthesis, Molecular Structure, and Physical Properties of the Complexes [(PhB(pz)2(CH2S(Me))2M] (M = MnII, FeII; pz = pyrazol-1-yl) Containing a Novel [N,N,S]-Heteroscorpionate Ligand
    C. Reus, K. Ruth, S. Tüllmann, M. Bolte, H.-W. Lerner, B. Weber, M. C. Holthausen, M. Wagner
    Eur. J. Inorg. Chem. 1709 (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)
  • Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state
    J. S. Woertink, L. Tian, D. Maiti, H. R. Lucas, R. A. Himes, K. D. Karlin, F. Neese, C. Würtele, M. C. Holthausen, E. Bill, J. Sundermeyer, S. Schindler, E. I. Solomon
    Inorg. Chem. 49, 9450  (2010)
  • Ligand effects on the [Cu(PhO)(PhOH)]+ redox active complex
    E. Rezabal, L. Ducháčková, P. Milko, M. C. Holthausen, J. Roithová
    Inorg. Chem. 49, 8421 (2010)
  • H/Br exchange in BBr3 by HSiR3 (R = H, CH3, C2H5): Origin of DFT Failures to Describe a Seemingly Innocuous Reaction Barrier
    J. R. Rakow, S. Tüllmann, M. C. Holthausen
    J. Phys. Chem. A 113, 12035 (2009)
  • Supersilylated tetraphosphene derivatives M2[tBu3SiPPPPSitBu3] (M = Li, Na, Rb, Cs) and Ba[tBu3SiPPPPSitBu3]: Reactivity and cis-trans isomerization
    A. Lorbach, A. Nadj, S. Tüllmann, F. Dornhaus, F. Schödel, I. Sänger, G. Margraf, J. W. Bats, M. Bolte, M. C. Holthausen, M. Wagner, H.-W. Lerner
    Inorg. Chem. 48, 1005 (2009)
  • Aromatic Hydroxylation in a Copper Bis(imine) Complex Mediated by a μ-η2-η2 Peroxo Dicopper Core: A Mechanistic Scenario
    O. Sander, A. Henß, C. Näther, C. Würtele, M. C. Holthausen, S. Schindler, F. Tuczek
    Chem. Eur. J. 14, 9714 (2008); [supporting information]
  • Copper Complexes of Mono- and Ditopic [(Methylthio)methly]borates: Missing Links and Linked Systems En Route to Copper Enzyme Models
    K. Ruth, S. Tüllmann, H. Vitze, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Chem. Eur. J. 14, 6754 (2008)
  • The Phenoxy/Phenol/Copper Cation: A Minimalistic Model of Bonding Relations in Active Centers of Mononuclear Copper Enzymes
    P. Milko, J. Roithová, D. Schröder, J. Lemaire, H. Schwarz, M. C. Holthausen
    Chem. Eur. J. 14, 4318 (2008)
  • Reactions of a Copper(II) Superoxo Complex Lead to C-H and O-H Substrate Oxygenation: Modeling Copper-Monooxygenase C-H Hydroxylation
    D. Maiti, D.-H. Lee, K. Gaoutchenova, C. Würtele, M. C. Holthausen, A. A. Narducci Sarjeant, J. Sundermeyer, S. Schindler, K. D. Karlin
    Angew. Chem. 120, 88 (2008)Angew. Chem. Int. Ed. 47, 82 (2008)
  • Broadening the Scope of Ancillary Phosphane-Type Ligands: A Systematic Comparison of PR3, PR2BH3-, and SiR3- and Their Chalcogen Derivatives
    T. I. Kückmann, F. Dornhaus, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
    Eur. J. Inorg. Chem. 1989 (2007)
  • Syntheses, Characterization and Reactivity of Iron(II), Nickel(II), Copper(II) and Zinc(II) Complexes of the LigandN,N,N',N'-Tetrakis(2-pyridylmethyl)-1,3-benzenediamine (1,3-tpbd) and its phenol derivative N,N,N³,N³-Tetrakis(2-pyridylmethyl)-2,6-p-cresolediamine (2,6-tpcd)
    S. Foxon, J.-Y. Xu, S. Turba, M. Leibold, F. Hampel, F. W. Heinemann, O. Walter, C. Würtele, M. C. Holthausen, S. Schindler
    Eur. J. Inorg. Chem. 429 (2007)
  • Theoretical Studies of Ethylene Addition to Transition Metal Compounds with Carbene and Oxo Groups LnM(=CH2)(=O)
    R. Haunschild, C. Loschen, S. Tüllmann, D. Cappel, M. Hölscher, M. C. Holthausen, G. Frenking
    J. Phys. Org. Chem. 20, 11 (2007)
  • Theoretical Studies of Inorganic Compounds. 36. Structures and Bonding Analyses of Beryllium Chloro Complexes with Nitrogen Donors
    S. Metz, M. C. Holthausen, G. Frenking
    Z. Allg. Anorg. Chem. 632, 814 (2006)
  • Book review: Calculation of NMR and EPR Parameters by M. Kaupp, M. Bühl, V.G. Malkin (Eds.)
    M. C. Holthausen
    ChemPhysChem 6, 557 (2005) 
  • C5H4-BR2 Bending in Ferrocenylboranes: Does it indicate a Through-Space Interaction Between Iron and Boron?
    M. Scheibitz, M. Bolte, J. W. Bats, H.-W. Lerner, I. Nowik, R. H. Herber, A. Krapp, M. Lein, M. C. Holthausen, M. Wagner
    Chem. Eur. J. 11, 584 (2005)supporting information
  • Multiply Borylated Arenes: X-ray Crystal Structure Analyses and Quantum Chemical Calculations
    M. Haberecht, J. Heilmann, A. Haghiri, M. Bolte, Jan W. Bats, M. C. Holthausen, M. Wagner
    Z. Allg. Anorg. Chem. 630, 904 (2004)
  • On the Existence of Cu+-Dimers in ZSM-5 - A Computational Study
    P. Spuhler, M. C. Holthausen, D. Nachtigalová, P. Nachtigall, J. Sauer
    Chem. Eur. J. 8, 2099 (2002)
  • Photochemical Synthesis of 3,4-Dihydro-2H-1,3-oxazin-4-ones
    P. Wessig, J. Schwarz, U. Lindemann, M. C. Holthausen
    Synthesis 8, 1258 (2001)
  • Crossed-Beam Study of Co+3F4 ) + Propane: Experiment and Density Functional Theory
    S. S. Yi, E. L. Reichert, M. C. Holthausen, W. Koch, J. C. Weisshaar
    Chem. Eur. J. 6, 2232 (2000)
  • Synthesis, Solid State Structure and Electronic Nature of a Phosphinine Stabilized Triangulo Palladium Cluster
    M. T. Reetz, E. Bohres, R. Goddard, M. C. Holthausen, W. Thiel
    Chem. Eur. J. 5, 2101 (1999)
  • Mass Spectrometric and Quantum Mechanical Analysis of Gas-Phase Formation, Structure, and Decomposition of Various b2 Ions and their Specifically Deuterated Analogs
    K. Eckart, M. C. Holthausen, W. Koch, J. Spiess 
    J. Am. Soc. Mass. Spectrom. 9, 1002 (1998)
  • New Implementation of the ONIOM Method and Its Application to Various Chemical Reactions and Structure
    K. Morokuma, S. Dapprich, I. Komaromi, R. D. Froese, M. C. Holthausen, D. G. Musaev, S. Byun, S. Khoroshun
    Abs. Pap. Am. Chem. S. 214, 74 (1997)
  • Synergy of Experiment and Theory in the Remote Functionalization of Aliphatic Nitriles by Bare Fe(I) and Co(I) Cations in the Gas Phase
    M. C. Holthausen, G. Hornung, D. Schröder, S. Sen, W. Koch, and H. Schwarz 
    Organometallics 16, 3135 (1997)
  • HUNTER: Conformational Search Program for Acyclic to Polycyclic Molecules with Special Emphasis on Stereochemisty
    J. Weiser, M. C. Holthausen, L. Fitjer 
    J. Comput. Chem., 18, 1264 (1997)
  • HUNTER: QCPE program 674
    J. Weiser, M. C. Holthausen, L. Fitjer
    QCPE Bulletin 17, 29 (1997)
  • How Does Fe+ Activate C-C and C-H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory
    M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch 
    J. Phys. Chem., 100, 6236 (1996)
  • Structure of Isomeric Gly-Pro b2 Ions Calculated by Ab-Initio Methods
    K. Eckart, M. C. Holthausen, T. Bräuninger, W. Koch, J. Spiess 
    Proc. Mass Spectrom. All. Top. 1046 (1995)
  • The Performance of Density Functional/Hartree-Fock Hybrid Methods: The Bonding in Cationic First-Row Transition Metal Methylene Complexes
    M. C. Holthausen, M. Mohr, W. Koch
    Chem. Phys. Lett., 240, 245 (1995)
  • A Theoretical Study of the [Al,H,C,N]+ Potential Energy Surface Combined with Experimental Investigations on Al(HCN)+
    D. Stöckigt, M. C. Holthausen, W. Koch, H. Schwarz
    J. Phys. Chem., 99, 5950 (1995)
  • The Performance of Density Functional/Hartree-Fock Hybrid Methods - Cationic Transition Metal Methyl Complexes MCH3+ (M=Sc-Cu; La; Hf-Au)
    M. C. Holthausen, C. Heinemann, H. H. Cornehl, H. Schwarz, W. Koch
    J. Chem. Phys., 102, 4931 (1995)
  • Ab initio MO and Approximate Density Functional Theory Studies on the Lowest Singlet and Triplet States of s- and as-Indacene
    R. H. Hertwig, M. C. Holthausen, W. Koch, Z. B. Maksic
    Int. J. Quant. Chem., 54, 147 (1995)
  • A Gaussian-1 Type ab initio MO Study on the [C,H2,N,O] Potential Energy Surface. Evidence for Three Distinguishable Isomers in the Gas Phase
    J. Hrušák, M. C. Holthausen, N. Goldberg, M. Iraqi, W. Koch, H. Schwarz Isr.
    Isr. J. Chem., 33, 277 - 286 (1993)
  • Mass Spectrometric and Gaussian-2 Studies of the Diazene (HNNH) and iso-Diazene (H2NN) Molecules and their Radical Cations
    N. Goldberg, M. C. Holthausen, J. Hrušák, W. Koch, H. Schwarz 
    Chem. Ber., 126, 2753 (1993)
  • The Double Bond Geometry in Norbornene, Sesquinorbornenes and Related Compounds. A High Level Quantum Chemical Investigation
    M. C. Holthausen, W. Koch 
    J. Phys. Chem., 97, 10021 (1993)


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