Computational Approach for Determining Molecular Diameters and Access to Pores
K. Gugeler, J. Kästner and M. Dyballa ACS Catal. 2025, 15, XXX, 4798–4816.
Project C01
Solid state NMR
This project focuses on the development and application of novel solid-state NMR probe molecules for the determination of the spatial distribution of molecular catalysts, anchored inside the pores of three-dimensional support materials, the determination of intermediates, reaction mechanisms, and reaction kinetics at immobilized molecular catalysts by in situ NMR methods, and the study of transport properties of model reactants inside porous supports by pulsed-field gradient NMR (PFG NMR). The results of these investigations will significantly support the development of highly active and selective catalysts and the modelling of the reaction systems under study.
Ring-Expansion Metathesis Polymerization Under Confinement
P. Probst, M. Lindemann, J. R. Bruckner, B. Atwi, D. Wang, F. R. Fischer, M. Högler, M. Bauer, N. Hansen, M. Dyballa and M. R. Buchmeiser J. Am. Chem. Soc. 2025, 147, 8741–8750.
Comparison of the Catalytic Activity of Surface-Immobilized Copper Complexes with Phosphonate Anchoring Groups for Atom Transfer Radical Cyclizations and Additions
S. E. Maier, T. Nagel, M. Turan, E. Kaya, W. Frey, M. Dyballa and D. P. Estes Organometallics 2024, 43, 3, 233–241.
Accessibility of Reactants and Neighborhood of Mo Species during Methane Aromatization Uncovered by Operando NAP-XPS and MAS NMR
S. Peters, C. Rieg, S. Bartling, M. Parlinska-Wojtan, M. Dyballa, S. Wohlrab and A. M. Abdel-Mageed ACS Catal. 2023, 13, 19, 13056–13070.
Surface immobilized Cu-1,10-phenanthroline complexes with α-aminophosphonate groups in the 5-position as heterogenous catalysts for efficient atom-transfer radical cyclizations
S. E. Maier, O. Bunjaku, E. Kaya, M. Dyballa, W. Frey and D. P. Estes Dalton Trans., 2023, 52, 8442-8448.
How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) Complexes─A Solid-State NMR Study
M. Schnierle, S. Klostermann, E. Kaya, Z. Li, D. Dittmann, C. Rieg, D. P. Estes, J. Kästner, M. R. Ringenberg and M. Dyballa Inorg. Chem. 2023, 62, 19, 7283–7295.
Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules
C. Rieg, M. Kirchhof, K. Gugeler, A. Beurer, L. Stein, K. Dirnberger, W. Frey, J. Bruckner, Y. Traa, J. Kästner, S. Ludwigs, S. Laschat and M. Dyballa Catal. Sci. Technol., 2023,13, 410-425.
Introducing a Novel Method for Probing Accessibility, Local Environment, and Spatial Distribution of Oxidative Sites on Solid Catalysts Using Trimethylphosphine
C. Rieg, D. Dittmann, Z. Li, A. Kurtz, E. Kaya, S. Peters, B. Kunkel, M. Parlinska-Wojtan, S. Wohlrab, A.M. Abdel-Mageed, M. Dyballa J. Phys. Chem. C 2022, 126, 31, 13213–13223.
Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity.
Z. Li, D. Dittmann, C. Rieg, M. Benz, M. Dyballa Catal. Sci. Technol. 2022, 12, 5189-5202.
Confinement and Surface Sites Control Methanol Adsorbate Stability on MFI Zeolites, SBA-15, and Silica-supported Heteropoly Acid
Z. Li, D. Dittmann, C. Rieg, M. Benz and M. Dyballa Catal. Sci. Technol. 2022, 12, 2265-2277.
Quantitative Distinction between Noble Metals Located in Mesopores from Those on the External Surface
C. Rieg, D. Dittmann, Z. Li, R. Lawitzki, K. Gugeler, S. Maier, G. Schmitz, J. Kästner, D. P. Estes and M. Dyballa Chem. Eur. J. 2021, 27, 17012-17023.
Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO₂ Hydrogenation
H.- H. Nguyen, Z. Li, T. Enenkel, J. Hildebrand, M. Bauer, M. Dyballa and D. P. Estes J. Phys. Chem. C 2021, 125, 14627–14635.
The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts
Z. Li, M. Benz, C. Rieg, D. Dittmann, A.-K. Beurer, D. Häussermann, B. Arstad and M. Dyballa Mater. Chem. Front. 2021, 5, 4254-4271.
Efficient and Spatially Controlled Functionalization of SBA‐15 and Initial Results in Asymmetric Rh‐Catalyzed 1,2‐Additions under Confinement
A.-K. Beurer, M. Kirchhof, J. Bruckner, W. Frey, A. Baro, M. Dyballa, F. Gießelmann, S. Laschat and Y. Traa ChemCatChem 2021, 13, 2407 – 2419.
A Method for the Selective Quantification of Brønsted Acid Sites on External Surfaces and in Mesopores of Hierarchical Zeolites
C. Rieg, Z. Li, A. Kurtz, M. Schmidt, D. Dittmann, M. Benz and M. Dyballa J. Phys. Chem. C 2021, 125, 515–525.
Effect of aluminum and sodium on the sorption of water and methanol in microporous MFI-type zeolites and mesoporous SBA-15 materials
Z. Li, C. Rieg, A. K. Beurer, M. Benz, J. Bender, Ch. Schneck, Y. Traa, M. Dyballa and M. Hunger Adsorption 2021, 27, 49–68.
Noble metal location in porous supports determined by reaction with phosphines
C. Rieg, D. Dittmann, Z. Li, A. Kurtz, I. Lorenz, D. P. Estes, M. R. Buchmeiser, M. Dyballa and M. Hunger Microporous Mesoporous Mater. 2020, 310, 110594.
Potential of triphenylphosphine as solid-state NMR probe for studying the noble metal distribution on porous supports
M. Dyballa, C. Rieg, D. Dittmann, Z. Li, M. R. Buchmeiser, B. Plietker and M. Hunger Microporous Mesoporous Mater. 2020, 293, 109778.