Bernd Hannebauer

Rational solvent selection for the preparation of industrial monolithic supported liquid-phase (SLP) olefin hydroformylation catalyst

Leonhard Schill, Mahtab Madani, Bernd Hannebauer, Robert Franke et autres

Heterogenisation of the hydroformylation (HyFo) process converting C4 olefins and syngas (CO/H2) to n-pentanal can substantially reduce its carbon footprint by simplifying downstream processing. Current upscaling efforts include constructing a pilot plant containing a Rh-diphosphite-stabiliser supported liquid-phase (SLP) catalyst. The air-sensitive nature …

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Experimental and theoretical investigation of heterogeneous catalyzed oligomerization of a mixed C4 stream over modified amorphous aluminosilicates

Fabian Nadolny, Bernd Hannebauer, Felix Alscher, Stephan Peitz et autres

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Physical boundaries within aggregates – differences between amorphous, para‐crystalline, and crystalline Structures

P. Albers, Monika Maier, Martin Reisinger, Bernd Hannebauer et autres

SEM images of isolated aggregates of silica and titania show structural similarities at the several hundred nanometer scale (red). However, high resolution TEM reveals distinct differences of the interior structure down to the nanoscale. Pyrogenic titania entities are formed by intergrown crystallites …

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Physical boundaries within aggregates – differences between amorphous, para‐crystalline, and crystalline Structures

P. Albers, Monika Maier, Martin Reisinger, Bernd Hannebauer et autres

The structural properties of finely divided inorganic materials such as metal and metalloid oxides, silicates or carbonates of both synthetic and natural origin are compared by means of electron microscopy and tomography. The structure of the outer surfaces of various compact or …

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Photocatalytic Acceptorless Alkane Dehydrogenation: Scope, Mechanism, and Conquering Deactivation with Carbon Dioxide

Abhishek Dutta Chowdhury, Jennifer Julis, Kathleen Grabow, Bernd Hannebauer et autres

Alkane dehydrogenation is of special interest for basic science but also offers interesting opportunities for industry. The existing dehydrogenation methodologies make use of heterogeneous catalysts, which suffer from harsh reaction conditions and a lack of selectivity, whereas homogeneous methodologies rely mostly on …

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Accurate pre-calculation of limiting activity coefficients by COSMO-RS with molecular-class based parameterization

Robert Franke, Bernd Hannebauer, Sebastian Jung

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Operando Infrared Spectroscopic and Quantum-chemical Studies on Iridium-catalyzed Hydroformylation

Dieter Hess, Bernd Hannebauer, Matthias Königa, Matthias Reckers et autres

Hydroformylation of 1-butene using a triphenylphosphine-modified iridium catalyst was investigated by operando infrared spectroscopy. The spectra were interpreted by comparison with quantumchemically calculated vibrational spectra at the density functional theory level. The processes during activation of the catalyst and hydroformylation were investigated …

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On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS

Robert Franke, Bernd Hannebauer

This paper examines how the accuracy of activity coefficients at infinite dilution calculated from the conductor-like screening model for real solvents (COSMO-RS) depends on the basis set and the quantum chemical method used. Activity coefficients at various temperatures serve as experimental parameters …

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Fallstudie zur Vorausberechnung Henryscher Koeffizienten

Robert Franke, Sebastian Jung, Bernd Hannebauer

Abstract Gaslöslichkeiten gehören zu den Stoffdaten, die grundlegend für eine Vielzahl chemisch‐technischer Einsatzfelder sind. Sie stellen beispielsweise die Stoffdatenbasis für Absorptionsprozesse dar und sind wichtig bei der Auslegung von Gas/Flüssig‐Reaktoren. In dieser Arbeit werden Henrysche Koeffizienten als Maß für die Gaslöslichkeit mit …

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A Case Study in the Pre‐Calculation of Henry Coefficients

Robert Franke, Bernd Hannebauer, Sebastian Jung

Abstract Gas solubilities belong to the class of property data that form the basis for a large number of technological applications. For example, they represent the property data basis for absorption processes and are important in the design of gas‐liquid reactors. In …

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Vibrational spectroscopy of a compound with a CS7 ring

Stewart F. Parker, Keith Refson, Susan M. Tavender, P. Albers et autres

Abstract The product of the Asinger reaction between elemental sulfur, n‐butylamine and acetophenone is 8‐(n‐butylaminophenylmethyliden)‐1,2,3,4,5,6,7‐heptathiocane which contains a CS7 ring. A combination of infrared, Raman and inelastic neutron scattering spectroscopies with periodic density functional theory calculations is used to provide a complete …

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CCDC 666611: Experimental Crystal Structure Determination

Heribert Offermanns, Jürgen Martens, Martin Watzke, Peter Albers et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …