Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution

Brodbeck R, Tönsing T, Andrae D, Volkmer D (2008)
JOURNAL OF PHYSICAL CHEMISTRY B 112(16): 5153-5162.

Journal Article | Published | English

No fulltext has been uploaded

Author
; ; ;
Abstract
We report on molecular dynamics simulations of dendrimer-encapsulated alpha-Keggin ions in trichloromethane solution. The simulations were done within the NVE ensemble at temperatures around T = 300 K. The eight examined systems are model compounds for dendrizymes, a hybrid material where a polyoxometalate ion (the core) is surrounded by amphiphilic cationic dendrimers (the shell) such that the complete system may exhibit enzyme-like regioselectivity and substrate selectivity, e.g., in olefin oxidation. The influence of dendrimer type, dendrimer generation, and number of dendritic cations bound by electrostatic interaction to the polyoxometalate core on the structure and dynamics of the shell has been studied. It is shown that the resulting distribution of trichloromethane molecules within the shell may serve as an indicator for the shell's permeability for small molecules. The dendritic shell causes a size exclusion effect that influences the access of small molecules to the central polyoxometalate ion, i.e., to that part where the enzyme-like reaction of a dendrizyme is supposed to take place.
Publishing Year
ISSN
eISSN
PUB-ID

Cite this

Brodbeck R, Tönsing T, Andrae D, Volkmer D. Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B. 2008;112(16):5153-5162.
Brodbeck, R., Tönsing, T., Andrae, D., & Volkmer, D. (2008). Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B, 112(16), 5153-5162.
Brodbeck, R., Tönsing, T., Andrae, D., and Volkmer, D. (2008). Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B 112, 5153-5162.
Brodbeck, R., et al., 2008. Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B, 112(16), p 5153-5162.
R. Brodbeck, et al., “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”, JOURNAL OF PHYSICAL CHEMISTRY B, vol. 112, 2008, pp. 5153-5162.
Brodbeck, R., Tönsing, T., Andrae, D., Volkmer, D.: Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution. JOURNAL OF PHYSICAL CHEMISTRY B. 112, 5153-5162 (2008).
Brodbeck, Ralf, Tönsing, Thorsten, Andrae, Dirk, and Volkmer, Dirk. “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”. JOURNAL OF PHYSICAL CHEMISTRY B 112.16 (2008): 5153-5162.
This data publication is cited in the following publications:
This publication cites the following data publications:

4 Citations in Europe PMC

Data provided by Europe PubMed Central.

Structure, properties and reactivity of polyoxometalates: a theoretical perspective.
Lopez X, Carbo JJ, Bo C, Poblet JM., Chem Soc Rev 41(22), 2012
PMID: 22885565
Sugar-decorated dendritic nanocarriers: encapsulation and release of the octahedral rhenium cluster complex [Re6S8(OH)6]4-.
Kubeil M, Stephan H, Pietzsch HJ, Geipel G, Appelhans D, Voit B, Hoffmann J, Brutschy B, Mironov YV, Brylev KA, Fedorov VE., Chem Asian J 5(12), 2010
PMID: 20677321
Self-assembly and structural evolvement of polyoxometalate-anchored dendron complexes.
Yang Y, Wang Y, Li H, Li W, Wu L., Chemistry 16(27), 2010
PMID: 20564290

Export

0 Marked Publications

Open Data PUB

Web of Science

View record in Web of Science®

Sources

PMID: 18376885
PubMed | Europe PMC

Search this title in

Google Scholar