个人简介
Diplom-Chemiker (1st class honours) 1971 (TU-Berlin)
Dr. rer. nat. (1st class honours) 1972 (TU-Berlin)
Habilitation 1974 (TU-Berlin)
Professor of Chemistry 1978 (TU-Berlin)
研究领域
The Schwarz group explores chemistry in the gas phase by combining experimental studies with theoretical methods. Topics are chosen from all areas of chemistry, ranging from small diatomics to rather large molecules, such as fullerenes, ignoring traditional bounds imposed by labels like organic, inorganic etc. This broad approach guarantees interactions and cooperations with related fields of natural sciences.
Present research focuses on organometallic chemistry with particular attention to the contemporary problem of selective bond activation in organic molecules by transition-metal species. The aim of this research is to enhance the fundamental understanding of elementary steps in transition-metal chemistry in order to assist the design of tailor-made catalysts for real applications in the condensed phase. As parameters like solvents, counterions or ligands, which greatly enhance the system complexity in solution, can be excluded in gas-phase experiments, the intrinsic properties and reactivities of organometallic fragments can be investigated, thus permitting the study of electronic features at a molecular level.
Especially in the gas phase, quantum chemical calculations represent a versatile and complementary extension of experimental methods. The mapping of potential energy surfaces by locating and characterising minima and transition states allows for the understanding of observed reaction pathways and mechanisms. Therefore, quantum chemical calculations represent a second pillar within the group next to MS experiments. In a collaboration with the group of Professor Sason Shaik, Hebrew University of Jerusalem, Israel, we recently developed the concept of Two-State-Reactivity (TSR), which describes a situation in which a thermal reaction involves a spin-crossover between two hypersurfaces along the reaction path of minimal energy requirement. The TSR concept provides new insight into the fundamentals of organometallic reactivity and implies that spin may play a subtle role in the fine-tuning of transition-metal catalysts.
Prime research interests include:
Reactions of Metal-Clusters Ions (e.g. reactions of small noble metal cluster ions)
Generation of elusive neutrals (e.g. the first experimental proof for the long-sought after water oxide, H2O-O)
Metal-mediated oxidations (e.g. activation of methane)
Reactive transition-metal compounds (e.g. metal oxides, -sulfides and -carbenes,)
Metal-mediated bond activation (e.g. selective C-H, C-C, and C-Si bond cleavages)
Mass-spectrometric approaches to stereoselectivity (mostly organometallics)
Multiply charged ions (e.g. thermochemically stable dications which resist coulomb explosion)
Development of new MS techniques to explore the reactivity of transient neutrals (e.g. NIDD)
近期论文
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Ursachen der unterschiedlichen Reaktivität von [AlCeOx]+ (x = 2 - 4) gegenüber Methan in Abhängigkeit vom Sauerstoffgehalt
On the Origin of the Remarkably Variable Reactivities of [AlCeOx]+ (x = 2 - 4) towards Methane as a Function of Oxygen Content
S. Zhou, J. Li, M. Schlangen, H. Schwarz
Angew. Chem., 129, 424 - 428 (2017), DOI: 10.1002/ange.201610424;
Angew. Chem. Int. Ed., 56, 413 - 416 (2017), DOI: 10.1002/anie.201610424
Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane
H. Schwarz, P. González-Navarrete, J. Li, M. Schlangen, X. Sun, T. Weiske, S. Zhou
Organometallics, 36, 8 - 17 (2017), DOI: 10.1021/acs.organomet.6b00372
Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4]•+ (X = V, Nb and Ta)
X.-N. Wu, J. Li, M. Schlangen, S. Zhou, P. González-Navarrete, H. Schwarz
Chem. Eur. J., 23, 788 - 792 (2017), DOI: 10.1002/chem.201605226
On the usefulness of useless knowledge
H. Schwarz
Nat. Rev. Chem., 1, 0001 (3) (2017), DOI: 10.1038/S41570-016-0001
Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion
C. Geng, J. Li, T. Weiske, M. Schlangen, S. Shaik, H. Schwarz
J. Am. Chem. Soc., 139, 1684 - 1689 (2017), DOI: 10.1021/jacs.6b12514
Metal-mediated activation of carbon dioxide in the gas phase: Mechanistic insight derived from a combined experimental/computational approach
H. Schwarz
Coord. Chem. Rev., 334, 112 - 123 (2017), DOI: 10.1016/j.ccr.2016.03.009
Thermal Methane Activation by the Metal-free Cluster Cation [Si2O4]•+
X. Sun, S. Zhou, M. Schlangen, H. Schwarz
Chem. Eur. J., 23, 1498 - 1501 (2017), DOI: 10.1002/chem.201605496
Gas-phase reactions of cationic molybdenum and tungsten monoxide with ethanol: a combined experimental/computational exercise
P. González-Navarrete, M. Schlangen, H. Schwarz
Struct. Chem., 28, 403 - 413 (2017), DOI: 10.1007/s11224-016-0862-2
On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x]+/CH4 (x = 0 - 3) Couples
On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x]+/CH4 (x = 0 - 3) Couples
S. Zhou, J. Li, M. Schlangen, H. Schwarz
Angew. Chem., 129, 2997 - 3000 (2017), DOI: 10.1002/ange.201611826;
Angew. Chem. Int. Ed., 56, 2951 - 2954 (2017), DOI: 10.1002/anie.201611826
Tuning the oxidative power of free iron–sulfur clusters
S. M. Lang, S. Zhou, H. Schwarz
Phys. Chem. Chem. Phys., 19, 8055 - 8060 (2017), DOI: 10.1039/C7CP00023E
Wissenschaftliche Integrität
Scholarly Integrity
J. S. Francisco, U. Hahn, H. Schwarz
Angew. Chem., 129, 4130 - 4132 (2017), DOI: 10.1002/ange.201700613;
Angew. Chem. Int. Ed., 56, 4070 - 4071 (2017), DOI: 10.1002/anie.201700613
Sequential Gas-Phase Activation of Carbon Dioxide and Methane by [Re(CO)2]+: The Sequence of Events Matters!
S. Zhou, J. Li, M. Firouzbakht, M. Schlangen, H. Schwarz
J. Am. Chem. Soc., 139, 6169 - 6176 (2017), DOI: 10.1021/jacs.7b01255
Metallfreier, durch [Si2Ox]•+ (x = 2 - 5) katalysierter Sauerstofftransfer im N2O/CO-Redoxpaar bei Raumtemperatur
Metal-free, Room-Temperature Oxygen-Atom Transfer in the N2O/CO Redox Couple as Catalyzed by [Si2Ox]•+ (x = 2 - 5)
X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz
Angew. Chem., 129, 10122 - 10126 (2017), DOI: 10.1002/ange.201703453;
Angew. Chem. Int. Ed., 56, 9990 - 9993 (2017), DOI: 10.1002/anie.201703453
Steuerung der Produktverteilung und der Mechanismen der thermischen Aktivierung von Methan durch Ligandeneffekte und elektrische Felder
Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Activation of Methane
L. Yue, J. Li, S. Zhou, X. Sun, M. Schlangen, S. Shaik, H. Schwarz
Angew. Chem., 129, 10353 - 10357 (2017), DOI: 10.1002/ange.201703485;
Angew. Chem. Int. Ed., 56, 10219 - 10223 (2017), DOI: 10.1002/anie.201703485
Ménage-à-trois: single-atom catalysis, mass spectrometry, and computational chemistry
H. Schwarz
Catal. Sci. Technol., Advance Article (2017), DOI: 10.1039/C6CY02658C
Elektronische Ursache konkurrierender Mechanismen bei der thermischen Aktivierung von Methan durch das heteronukleare Clusteroxid [Al2ZnO4]•+
Electronic Origin of the Competitive Mechanisms in the Thermal Activation of Methane by the Heteronuclear Cluster Oxide [Al2ZnO4]•+
S. Zhou, L. Yue, M. Schlangen, H. Schwarz
Angew. Chem., 129, Early View (2017), DOI: 10.1002/ange.201704979;
Angew. Chem. Int. Ed., 56, Early View (2017), DOI: 10.1002/anie.201704979
Metal-Dependent Strengthening and Weakening of M-H and M-C bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+ and [MH]+ (M = Mo, Ti)
M. Firouzbakht, S. Zhou, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz
Chem. Eur. J., 23, Early View (2017), DOI: 10.1002/chem.201701615
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