Publications of the MPI für Kohlenforschung

Semelak, J. A.; Zeida, A.; Foglia, N. O.; Estrin, D. A. Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands. Journal of Chemical Theory and Computation 2023, 19, 6273–6293.

Gómez-Suárez, A.; Neumann, C. N. Stereochemistry in All Its Shapes and Forms: The 56^Th Bürgenstock Conference. Angewandte Chemie International Edition 2023, 62, e202309468.

Ni, S.; Cornella, J. Catalytic Hydroxylation of Arylthianthrenium Salts with Nitrous Oxide. Tetrahedron 2023, 145, 133602.

Bhattacharjee, S.; Neese, F.; Pantazis, D. A. Triplet States in the Reaction Center of Photosystem II. Chemical Science 2023, 14, 9503–9516.

Zhang, L.; Yan, J.; Ahmadli, D.; Wang, Z.; Ritter, T. Electron-Transfer-Enabled Concerted Nucleophilic Fluorination of Azaarenes: Selective C–H Fluorination of Quinolines. Journal of the American Chemical Society 2023, 145, 20182–20188.

Beyazay, T.; Martin, W. F.; Tüysüz, H. Direct Synthesis of Formamide from CO₂ and H₂O with Nickel–Iron Nitride Heterostructures under Mild Hydrothermal Conditions. Journal of the American Chemical Society 2023, 145, 19768–19779.

Harbor-Collins, H.; Sabba, M.; Moustafa, G.; Legrady, B.; Soundararajan, M.; Leutzsch, M.; Levitt, M. H. The ¹⁰³Rh NMR Spectroscopy and Relaxometry of the Rhodium Formate Paddlewheel Complex. The Journal of Chemical Physics 2023, 159, 104307.

Reetz, M. T.; Hollmann, F. Breakthrough in the Challenging P450-Catalyzed Chemoenzymatic Synthesis of C14-Functionalized Steroids. Science China Chemistry 2023, 66, 2435–2436.

Hall, K. R.; Joseph, C.; Ayuso-Fernández, I.; Tamhankar, A.; Rieder, L.; Skaali, R.; Golten, O.; Neese, F.; Røhr, Å. K.; Jannuzzi, S. A. V.; DeBeer, S.; Eijsink, V. G. H.; Sørlie, M. A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society 2023, 145, 18888–18903.

Mato, M.; Bruzzese, P. C.; Takahashi, F.; Leutzsch, M.; Reijerse, E. J.; Schnegg, A.; Cornella, J. Oxidative Addition of Aryl Electrophiles into a Red-Light-Active Bismuthinidene. Journal of the American Chemical Society 2023, 145, 18742–18747.

Li, L.; Vozniuk, O.; Cao, Z.; Losch, P.; Felderhoff, M.; Schüth, F. Hydrogenation of Different Carbon Substrates into Light Hydrocarbons by Ball Milling. Nature Communications 2023, 14, 5257.

Lindner, M. M.; Alachraf, M. W.; Mitschke, B.; Schulze, P.; Leutzsch, M.; List, B. Toward a Formyl-to-Phenyl Conversion: An Unexpected Photochemical Fulvene-Rearrangement. Angewandte Chemie International Edition 2023, 62, e202303119.

Schwengers, S. A.; Gerosa, G. G.; Amatov, T.; Yasukawa, N.; Brunen, S.; Leutzsch, M.; Mitschke, B.; Shevchenko, G. A.; List, B. Direct Regioselective Dehydrogenation of α-Substituted Cyclic Ketones. Angewandte Chemie International Edition 2023, 62, e202307081.

Shafei, R.; Hamano, A.; Gourlaouen, C.; Maganas, D.; Takano, K.; Daniel, C.; Neese, F. Theoretical Spectroscopy for Unraveling the Intensity Mechanism of the Optical and Photoluminescent Spectra of Chiral Re(I) Transition Metal Complexes. The Journal of Chemical Physics 2023, 159, 084102.

Ansari, M. A.; Ansari, M.; Pandey, M. K.; Köhler, C.; Herbst-Irmer, R.; Stalke, D.; Roesky, H. W. Diverse Reactivity of bis(Silylene) and bis(Germylene) [LE−EL (E=Si and Ge: L=PhC(NtBu)₂)] in the Oxidative Activation of C−F Bond: Si−Si Bond is Retained While the Ge−Ge Bond Is Cleaved. European Journal of Inorganic Chemistry 2023, 26, e202300209.

Stylianakis, I.; Zervos, N.; Lii, J.-H.; Pantazis, D. A.; Kolocouris, A. Conformational Energies of Reference Organic Molecules: Benchmarking of Common Efficient Computational Methods against Coupled Cluster Theory. Journal of Computer-Aided Molecular Design 2023.

Tran, V. A.; Teucher, M.; Galazzo, L.; Sharma, B.; Pongratz, T.; Kast, S. M.; Marx, D.; Bordignon, E.; Schnegg, A.; Neese, F. Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment Versus Theory. The Journal of Physical Chemistry A 2023, 127, 6447–6466.

Pang, Y.; Leutzsch, M.; Nöthling, N.; Cornella, J. Dihydrogen and Ethylene Activation by a Sterically Distorted Distibene. Angewandte Chemie International Edition 2023, 62, e202302071.

Yang, X.; Kuziola, J.; Béland, V. A.; Busch, J.; Leutzsch, M.; Burés, J.; Cornella, J. Bismuth-Catalyzed Amide Reduction. Angewandte Chemie International Edition 2023, 62, e202306447.

Seidel, R. W.; Goddard, R.; Nöthling, N.; Kolev, T. M. On the Structures of Free-Base Lepidine and some Mineral Acid Salts. Journal of Molecular Structure 2023, 1285, 135460.