Publications of the MPI für Kohlenforschung

Bistoni, G.; Belpassi, L.; Tarantelli, F.; Pirani, F.; Cappelletti, D. Charge-Displacement Analysis of the Interaction in the Ammonia–Noble Gas Complexes. The Journal of Physical Chemistry A 2011, 115, 14657–14666.

Petuškova, J.; Patil, M.; Holle, S.; Lehmann, C. W.; Thiel, W.; Alcarazo, M. Synthesis, Structure, and Reactivity of Carbene-Stabilized Phosphorus(III)-Centered Trications [L₃P]³⁺. Journal of the American Chemical Society 2011, 133, 20758–20760.

Sproules, S.; Weyhermüller, T.; Goddard, R.; Wieghard, K. The Rhenium Tris(Dithiolene) Electron Transfer Series: Calibrating Covalency. Inorganic Chemistry 2011, 50, 12623–12631.

Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F. Theoretical Evaluation of Structural Models of the S₂ State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions. Journal of the American Chemical Society 2011, 133, 19743–19757.

Hoyle, M.-A. M.; Pantazis, D. A.; Burton, H. M.; McDonald, R.; Rosenberg, L. Benzonitrile Adducts of Terminal Diarylphosphido Complexes: Preparative Sources of “Ru═PR₂.” Organometallics 2011, 30, 6458–6465.

Riplinger, C.; Neese, F. The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem 2011, 12, 3192–3203.

Hansen, A.; Liakos, D. G.; Neese, F. Efficient and Accurate Local Single Reference Correlation Methods for High-Spin Open-Shell Molecules Using Pair Natural Orbitals. The Journal of Chemical Physics 2011, 135, 214102.

Surawatanawong, P.; Sproules, S.; Neese, F.; Wieghardt, K. Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L₂]^z (z = 1+, 0, 1–, 2–,3–; L = Dithiolene). Inorganic Chemistry 2011, 50, 12064–12074.

Lehr, K.; Mariz, R.; Leseurre, L.; Gabor, B.; Fürstner, A. Total Synthesis of Tulearin C. Angewandte Chemie International Edition 2011, 50, 11373–11377.

Müller, S.; Webber, M. J.; List, B. The Catalytic Asymmetric Fischer Indolization. Journal of the American Chemical Society 2011, 133, 18534–18537.

Hintermair, U.; Roosen, C.; Kaever, M.; Kronenberg, H.; Thelen, R.; Aey, S.; Leitner, W.; Greiner, L. A Versatile Lab to Pilot Scale Continuous Reaction System for Supercritical Fluid Processing. Organic Process Research & Development 2011, 15, 1275–1280.

Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S. X-Ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 2011, 334, 974–977.

Morandi, B.; Carreira, E. M. Expedient Preparation of Trifluoromethyl-Substituted Benzofuranols. Organic Letters 2011, 13, 5984–5985.

vom Stein, T.; Grande, P. M.; Leitner, W.; Domínguez de María, P. Iron-Catalyzed Furfural Production in Biobased Biphasic Systems: From Pure Sugars to Direct Use of Crude Xylose Effluents as Feedstock. ChemSusChem: chemistry & sustainability, energy & materials 2011, 4, 1592–1594.

Chandrasekaran, P.; Stieber, S. C. E.; Collins, T. J.; Que, Jr., L.; Neese, F.; DeBeer, S. Prediction of High-Valent Iron K-Edge Absorption Spectra by Time-Dependent Density Functional Theory. Dalton Transactions 2011, 40, 11070–11079.

Lee, E.; Kamlet, A. S.; Powers, D. C.; Neumann, C. N.; Boursalian, G. B.; Furuya, T.; Choi, D. C.; Hooker, J. M.; Ritter, T. A Fluoride-Derived Electrophilic Late-Stage Fluorination Reagent for PET Imaging. Science 2011, 334, 639–642.

Spallek, M. J.; Stockinger, S.; Goddard, R.; Rominger, F.; Trapp, O. Bulky and Modular 3,3′-Bipyrazoles as Ligands: Synthesis, Characterization, and Catalytic Activity of Pd Complexes. European Journal of Inorganic Chemistry 2011, No. 32, 5014–5024.

Beckmann, U.; Eichberger, E.; Rufińska, A.; Sablong, R.; Kläui, W. Nickel(II) Catalysed Co-Polymerisation of CO and Ethene: Formation of Polyketone Vs. Polyethylene - The Role of Co-Catalysts. Journal of Catalysis 2011, 283, 143–148.

Antony, J.; Grimme, S.; Liakos, D. G.; Neese, F. Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods. The Journal of Physical Chemistry A 2011, 115, 11210–11220.

Gennari, M.; Retegan, M.; DeBeer, S.; Pécaut, J.; Neese, F.; Collomb, M.-N.; Duboc, C. Experimental and Computational Investigation of Thiolate Alkylation in Ni^II and Zn^II Complexes: Role of the Metal on the Sulfur Nucleophilicity. Inorganic Chemistry 2011, 50, 10047–10055.