| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Van Santen, Rutger
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2011DFT studies of hydrogen storage properties of Mg0.75Ti0.25citations
- 2010Nanostructures of Mg0.65Ti0.35Dx studied with X-ray diffraction, neutron diffraction and magic-angle-spinning 2H NMR spectroscopycitations
- 2010Reactivity and selectivity of heterogenized homogeneous catalysts: insights from molecular simulationscitations
- 2009Nanorod calculations on body-centered cubic iron : a method for estimation of size-dependent surface energies of metal nanocrystalscitations
- 2008CO Dissociation on the Ru(1121) Surfacecitations
- 2007Enantioselectivity of immobilized Mn-salen complexes : a computational studycitations
- 2007An efficient hybrid, nanostructured, epoxidation catalyst: titanium silsesquioxane-polystyrene copolymer supported on SBA-15citations
- 2006Characterization and reactivity of Ga+ and GaO+ cations in zeolite ZSM-5citations
- 2003Characterization of Ga/HZSM-5 and Ga/HMOR synthesized by chemical vapor deposition of trimethylgalliumcitations
- 2002Synthesis and characterization of microporous Fe-Si-O materials with tailored iron content from silsesquioxane precursorscitations
- 2002PEG-mediated silica pore formation monitored in situ by USAXS and SAXS: Systems with properties resembling diatomaceous silicacitations
- 2002Synthesis and characterisation of microporous bimetallic Fe-Cr-Si-O materials derived from silsesquioxane precursorscitations
- 2001Microporous Mg-Si-O and Al-Si-O Materials Derived from Metal Silsesquioxanescitations
- 2001Synthesis, structural characterization, and transmetalation reactions of a tetranuclear magnesium silsesquioxane complexcitations
- 2001Intermediate species and reaction pathways for the oxidation of ammonia on powdered catalystscitations
- 2000Characterization of the microporosity of chromia- and titania-pillared montmorillonites differing in pillar density. I. Adsorption of nitrogencitations
Places of action
| Organizations | Location | People |
|---|
article
Enantioselectivity of immobilized Mn-salen complexes : a computational study
Abstract
We use molecular dynamic simulations to investigate the origin of enantioselectivity of an anchored Mn-salen complex in MCM-41. This study provides new insight into the steric effects that relate to choices of substrate and linker and to the interplay with mesopore confinement. Avnir's continuous chirality measure method is adopted to quantify the chirality content of the Mn-salen complex. We show that the immobilized linker influences the enantioselectivity of the catalyst due to the increasing chirality content of the Mn-salen complex. Simulations with docked olefin (ß-methyl styrene) suggest that cis- and trans-substrates have different level of asymmetric induction to the Mn-salen catalyst. A trans-substrate induces higher chirality to the immobilized Mn-salen complex than cis-olefin. We rationalize the importance of immobilization and show how it relates to the steric communication between the substrate and the Mn-salen complex. These results are important for the interpretation of the enantioselectivity of immobilized organometallic catalysts in nanoporous materials.