Sonderforschungsbereich 546

"Struktur, Dynamik und Reaktivität von Übergangsmetalloxid-Aggregaten"

Berichtszeitraum 2005/2 - 2008/1

[BSS07]

B. Butschke, M. Schlangen, H. Schwarz and D. Schröder, C-H Bond Activation of Methane with Gaseous [(CH₃)Pt(L)]⁺ Complexes (L= Pyridine, Bipyridine, and Phenanthroline)
Z. Naturforsch. B (2007) in press.

[FSD07]

S. Feyel, L. Scharfenberg, C. Daniel, H. Hartl, D. Schröder and H. Schwarz, Dehydrogenation of Methanol by Vanadium-Oxide and -Hydroxide Cluster Cations in the Gas Phase
J. Phys. Chem. B (2007) in press.

[SSA07]

D. Schröder, H. Schwarz, N. Aliaga-Alcalde and F. Neese, Fragmentation of the Cyclam-acetato)Iron Azide Cation in the Gas Phase
Eur. J. Inorg. Chem. (2007) in press.

[ESS07]

M. Engeser, D. Schröder and H. Schwarz, Dehydration and Dehydrogenation od Alkohols with Mononuclear Cationic Vanadium Oxides in the Gas Phase and Energetics of VO₂H^0/+ and VO₃H^0/+
Eur. J. Inorg. Chem. (2007) in press.

[SSS07]

M. Schlangen, D. Schröder and H. Schwarz, Pronounced Ligand Effects and the Role of Formal Oxidation States in the Nickel-Mediated Thermal Activation of Methane
Angew. Chem. Int. Ed. 46 (2007) 1641-1644.
Angew. Chem. 119 (2007) 1667-1671.

[TDS06]

C. Trage, M. Diefenbach, D. Schröder and H. Schwarz, Innocent and Less-Innocent Solvent Ligands: A Systematic Investigation of Cationic Iron Chloride/Alcohol Complexes by Electrospray Ionization Mass Spectrometry Complented by DFT Calculations
Chem. Eur. J. 12 (2006) 2454-2464.

[SRS06]

D. Schröder, J. Roithová and H. Schwarz, Electrospray ionization as a convenient new method for the generation of catalytically active iron-oxide ions in the gas phase
Int. J. Mass Spectrom. 254 (2006) 197-201.

[FDS06]

S. Feyel, J. Döbler, D. Schröder, J. Sauer, and H. Schwarz, Thermal Activation of Methane by Tetranuclear [V₄O₁₀]⁺
Angew. Chem. Int. Ed. 45 (2006) 4681-4685.

[FSR06]

S. Feyel, D. Schröder, X. Rozanska, J. Sauer and H. Schwarz, Gas-Phase Oxidation of Propane and 1-Butene
with [V₃O₇]⁺: Experiment and Theory in Concert
Angew. Chem. Int. Ed. 45 (2006) 4677-4681.

[SES06]

D. Schröder, M. Engeser, H. Schwarz, E.C.E. Rosenthal, J. Döbler and J. Sauer, Degradation of Ionized OV(OCH₃) in the Gas Phase. From the Neutral Compound all the Way down to the Quasi-Terminal Fragments VO⁺ and VOH⁺
Inorg. Chem. 45 (2006) 6235-6245.

[FSS06]

S. Feyel, D. Schröder and H. Schwarz, Gas-Phase Oxidation of Isomeric Butenes and Small Alkanes by Vanadium-Oxide and -Hydroxide Cluster Cations
J. Phys. Chem. A 110 (2006) 2647-2654.

[SS05]

D. Schröder und H. Schwarz, Activation of methane by gaseous platinum(II) ions PtX⁺ (X= H, Cl Br CHO)
Can. J. Chem. 83 (2005) 1936-1940.

[RHS05]

J. Roithová, J. Hrušák, D. Schröder, H. Schwarz, A gas-phase study of the gold-catalyzed coupling of alkynes and alkohols
Inorganica Chimica Acta 358 (2005) 4287-4292.

Berichtszeitraum 2002/2 - 2005/1

[KSS05]

M. Kaczorowska, D. Schröder and H. Schwarz, Fragmentation of Alkoxo(catecholato)vanadium(v) Complexes [(C₆H₄O₂)V(OR¹)(OR²)]⁺ in the Gas Phase
Chem. Eur. J. (2005) 2919-2923.

[SSP05]

D. Schröder, H. Schwarz, S. Polarz, M. Driess, Consecutive fragmentations of the cubane-like zinc cluster [CH₃Zn(O-i-C₃H₇]₄ upon electron ionization
Phys. Chem. Chem. Phys. 7 (2005) 1049-1053.

[ESS05]

M. Engeser, D. Schröder und H. Schwarz, Gas-phase dehydrogenation of methanol by mononuclear vanadium-oxide cations
Chemistry - A European Journal 11 (2005) 5975-5987.

[SS04]

D. Schröder und H. Schwarz, Diastereoselective and enantioselective bond activation of alkanols by gaseous metal ions
Int. J. Mass Spectrom. 231 (2004) 139-146.

[SLE04]

D. Schröder, J. Loos, M. Engeser, H. Schwarz, H.-C. Jankowiak, R. Berger R. Thissen, O. Dutuit, J. Döbler, J. Sauer, Ion chemistry of OV(OCH₃)₃: Molecular ions and primary fragmentations
Inorg. Chem. 43 (2004) 1976-1985.

[SHS04]

D. Schröder, M. Holthausen, H. Schwarz, Radical-like activation of alkanes by the ligated copper-oxide cation (phen)CuO⁺
J. Phys. Chem. B. 108 (2004) 14407

[SS03]

D. Schröder und H. Schwarz, Thermochemistry of neutral and cationic iron hydroxides Fe(OH)_n^0/+ (n = 1, 2) in the gas phase
Int. J. Mass Spectrom. 227 (2003) 121

[EWS03]

M. Engeser, T. Weiske, D. Schröder und H. Schwarz, Oxidative degradation of small cationic vanadium clusters by molecular oxygen: On the way from V_n⁺ (n = 2 - 5) to VO_m⁺ (m = 1, 2)
J. Phys. Chem. A 107 (2003) 2855

[KSS03]

I. Kretzschmar, D. Schröder, H. Schwarz und P. B. Armentrout, Structure, thermochemistry, and reactivity of MS_n⁺ cations (M = V, Mo; n = 1 - 3) in the gas phase
Int. J. Mass Spectrom. 228 (2003) 439

[SEB03]

D. Schröder, M. Engeser, M. Brönstrup, C. Daniel, J. Spandl und H. Hartl, Ion chemistry of the hexanuclear methoxo-oxovanadium cluster V₆O₇(OCH₃)₁₂
Int. J. Mass Spectrom. 228 (2003) 743

[ESS03]

M. Engeser, M. Schlangen, D. Schröder, H. Schwarz, T. Yumura, K. Yoshizawa, Alkane-oxidation by VO₂⁺ in the gas phase: A unique dependence of reactivity on the chain length
Organometallics 2003 22 (2003) 3933

[S03]

D. Schröder, Transition-metal oxides
In: Encyclopedia of Mass Spectrometry,Vol. 1, P. B. Armentrout (Band-Hrsg.), Elsevier, Amsterdam, (2003), 810.

Berichtszeitraum 1999/2 - 2002/1

• C. Trage, D. Schröder und H. Schwarz, Fe⁺-mediated interconversion of n- and i-C₃H₇OH preceding their gas-phase dehydrations: Experimental and computational evidence for memory effects and inherent asymmetry of constitutionally equivalent methyl groups
  Organometallics 2003 22 (2003) 693 (addendum 2003, 22, 1348)

• D. Schröder, M. Engeser, H. Schwarz, J. N. Harvey, Energetics of the Ligated Vanadium Dications VO²⁺, VOH²⁺, and [V,O,H₂]²⁺
  Chem. Phys. Chem. 3 (2002) 584 - 591

•  X.-B. Wang, L.-S. Wang, R. Brown, P. Schwerdtfeger, D. Schröder, H. Schwarz, The Electronic Structure of CuCl₂ and CuBr₂ from Anion Photoelectron Spectroscopy and Ab initio Calculations
  J. Chem. Phys. 114 (2001) 7388.

• C. Trage, W. Zummack, D. Schröder, H. Schwarz, Inherent Asymmetry of Constitutionally Equivalent Methyl Groups in the H/D-Equilibration of n- and i-C₃H₇Fe(OH)⁺ Complexes
  Angew. Chem. Int. Ed. 40 (2001) 2708.

• D. Schröder, H. Schwarz, Reactivity Concepts for Oxidation Catalysis: The Spin and the Stoichiometry Problem in the Activation of Dioxygen
  In: Essays in Contemporary Chemistry, G. Quinckert, M. V. Kisakürek (Hrsg.), Verlag Helvetica Chimica Acta, Zürich, 2001, S. 13
  

• D. Schröder, J. Loos, H. Schwarz, R. Thissen, O. Dutuit, Gas-phase properties and fragmentation behavior of cationic, dinuclear iron-chloride clusters Fe₂Cl_n⁺ cations (n = 1 - 6)
  Inorg. Chem. 40 (2001) 3161-3169

• P. Jackson, J. N. Harvey, D. Schröder, H. Schwarz , Structure and Reactivity of the Prototype Iron-Oxide Cluster Fe₂O₂⁺
  Int. J. Mass Spectrom. 204 (2001) 233

• I. Kretzschmar, D. Schröder, H. Schwarz, P. B. Armentrout, The Binding in Neutral and Cationic 3d and 4d Transition-Metal Monoxides and -Sulfides
  In: Advances in Metal and Semiconductor Clusters, M. Duncan (Hrsg.) 5 (2001) 347

• M. Brönstrup, D. Schröder, I. Kretzschmar, H. Schwarz, J. N. Harvey, Platinum dioxide cation: Easy to generate experimentally but difficult to describe theoretically
  J. Am. Chem. Soc.123 (2001) 142

• Gregory K. Koyanagi, Diethard K. Bohme, Ilona Kretzschmar, Detlef Schröder, Helmut Schwarz, Gas-phase Chemistry of Bare V⁺ Cation with Oxygen and Water at Room Temperature: Formation and Hydration of Vanadium Oxide Cations
  J. Phys. Chem. A 105 (2001) 4259

• D. Schröder, S. Shaik, H. Schwarz, Two-state reactivity as a new concept in organometallic chemistry
  Acc. Chem. Res. 33 (2000) 139

• D. Schröder, S. Shaik und H. Schwarz, Characterization, orbital description, and reactivity patterns of transition-metal oxo species in the gas phase
  In: "Metal-Oxo and Metal-Peroxo Species in Catalytic Oxidations" in der Serie Structure and Bonding, Vol. 97, B. Meunier (Hrsg.), Springer, Berlin, 2000, S. 91

• D. Schröder, P. Jackson, H. Schwarz, Dissociation patterns of small Fe_mO_n⁺ (m = 1 - 4, n ≤ 6) cluster cations formed upon chemical ionization of Fe(CO)₅/O₂ mixtures
  Eur. J. Inorg. Chem. 6 (2000) 1171-1175

• S. Bärsch, D. Schröder, H. Schwarz, A Density-Functional Theory Based Study on the ¹⁶O/¹⁸O Exchange Reactions of the Prototype Iron-Oxygen Compounds FeO⁺ and FeOH⁺ with H₂¹⁸O in the Gas Phase
  Chem. Eur. J. 6 (2000) 1789

• H. Schwarz, D. Schröder, Concepts of metal-mediated methane functionalization. An intersection of experiment and theory
  Pure Appl. Chem. 72 (2000) 2319 - 2332

• D. Schröder, S. Bärsch, H. Schwarz, Second ionization energies of gaseous iron oxides and hydroxides: The FeO_mH_n²⁺ Dications (m = 1, 2; n ≤ 4)
  J. Phys. Chem. A 104 (2000) 5101

• C. Rue, P. B. Armentrout, I. Kretzschmar, D. Schröder, J. N. Harvey und H. Schwarz, Kinetic Energy Dependence of Competitive Spin-Allowed and Spin-Forbidden Reactions: V⁺ +CS₂
  J. Chem. Phys. 110 (1999) 7858 - 7870

• J. N. Harvey, M. Diefenbach, D. Schröder und H. Schwarz, Oxidation properties of the early transition-metal dioxide cations MO₂⁺ (M=Ti, V, Zr, Nb) in the gas phase
  Int. J. Mass Spectrom. 182/183 (1999) 85 - 97