Publications of the MPI für Kohlenforschung

Runikhina, S. A.; Afanasyev, O. I.; Biriukov, K.; Perekalin, D. S.; Klussmann, M.; Chusov, D. Aldehydes as Alkylating Agents for Ketones. Chemistry – A European Journal 2019, 25, 16225–16229.

Peil, S.; Fürstner, A. Mechanistic Divergence in the Hydrogenative Synthesis of Furans and Butenolides: Ruthenium Carbenes Formed by Gem‐Hydrogenation or through Carbophilic Activation of Alkynes. Angewandte Chemie, International Edition 2019, 58, 18476–18481.

Pantazis, D. A. First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants. Magnetochemistry 2019, 5, 69.

Gómez‐Palomino, A.; Cornella, J. Selective Late‐Stage Sulfonyl Chloride Formation from Sulfonamides Enabled by Pyry‐BF₄. Angewandte Chemie, International Edition 2019, 58, 18235–18239.

Farès, C.; Lingnau, J. B.; Wirtz, C.; Sternberg, U. Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with ³J-Couplings and NOE Distances. Molecules 2019, 24, 4417.

Bartsch, L.; Bartel, M.; Gigante, A.; Iglesias‐Fernández, J.; Ruiz-Blanco, Y. B.; Beuck, C.; Briels, J.; Toetsch, N.; Bayer, P.; Sanchez-Garcia, E.; Ottmann, C.; Schmuck, C. Multivalent Ligands with Tailor‐Made Anion Binding Motif as Stabilizers of Protein–Protein Interactions. Chembiochem 2019, 20, 2921–2926.

Chang, H.-C.; Lin, Y.-H.; Werlé, C.; Neese, F.; Lee, W.-Z.; Bill, E.; Ye, S. Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl. Angewandte Chemie, International Edition 2019, 58, 17589–17593.

Mathe, Z.; Pantazis, D. A.; Lee, H. B.; Gnewkow, R.; Van Kuiken, B. E.; Agapie, T.; DeBeer, S. Calcium Valence-to-Core X-Ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex. Inorganic Chemistry 2019, 58, 16292–16301.

Sharma, M. K.; Blomeyer, S.; Neumann, B.; Stammler, H.-G.; van Gastel, M.; Hinz, A.; Ghadwal, R. S. Crystalline Divinyldiarsene Radical Cations and Dications. Angewandte Chemie, International Edition 2019, 58, 17599–17603.

Shmool, T. A.; Woodhams, P. J.; Leutzsch, M.; Stephens, A. D.; Gaimann, M. U.; Mantle, M. D.; Kaminski Schierle, G. S.; van der Walle, C. F.; Zeitler, J. A. Observation of High-Temperature Macromolecular Confinement in Lyophilised Protein Formulations Using Terahertz Spectroscopy. International Journal of Pharmaceutics: X 2019, 1, 100022.

Huang, L.; Gu, Y.; Fürstner, A. Iron-Catalyzed Reactions of 2‐Pyridone Derivatives: 1,6‐Addition and Formal Ring Opening/Cross Coupling. Chemistry – An Asian Journal 2019, 14, 4017–4023.

Tanwar, L.; Börgel, J.; Ritter, T. Synthesis of Benzylic Alcohols by C–H Oxidation. Journal of the American Chemical Society 2019, 141, 17983–17988.

Altun, A.; Neese, F.; Bistoni, G. HFLD: A Non-Empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 2019, 15, 5894–5907.

Albert, R.; Urbanczyk, R.; Felderhoff, M. Thermal Conductivity Measurements of Magnesium Hydride Powder Beds under Operating Conditions for Heat Storage Applications. International Journal of Hydrogen Energy 2019, 44, 29273–29281.

Stein, C. J.; Pantazis, D. A.; Krewald, V. Orbital Entanglement Analysis of Exchange-Coupled Systems. The Journal of Physical Chemistry Letters 2019, 10, 6762–6770.

Neumann, C. N.; Rozeveld, S. J.; Yu, M.; Rieth, A. J.; Dincă, M. Metal–Organic Framework-Derived Guerbet Catalyst Effectively Differentiates between Ethanol and Butanol. Journal of the American Chemical Society 2019, 141, 17477–17481.

Bingre, R.; Losch, P.; Megías‐Sayago, C.; Vincent, B.; Pale, P.; Nguyen, P.; Louis, B. PFG‐NMR as a Tool for Determining Self‐Diffusivities of Various Probe Molecules through H‐ZSM‐5 Zeolites. ChemPhysChem 2019, 20, 2874–2880.

Sang, R.; Korkis, S. E.; Su, W.; Ye, F.; Engl, P. S.; Berger, F.; Ritter, T. Site‐Selective C−H Oxygenation Via Aryl Sulfonium Salts. Angewandte Chemie, International Edition 2019, 58, 16161–16166.

DeRosha, D. E.; Chilkuri, V. G.; Van Stappen, C.; Bill, E.; Mercado, B. Q.; DeBeer, S.; Neese, F.; Holland, P. L. Planar Three-Coordinate Iron Sulfide in a Synthetic [4Fe-3S] Cluster with Biomimetic Reactivity. Nature Chemistry 2019, 11, 1019–1025.

Kim, J.; Sarma, B. B.; Andrés, E.; Pfänder, N.; Concepción, P.; Prieto, G. Surface Lewis Acidity of Periphery Oxide Species as a General Kinetic Descriptor for CO₂ Hydrogenation to Methanol on Supported Copper Nanoparticles. ACS Catalysis 2019, 9, 10409–10417.