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Issue 11, 2004
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The structure of phosphine-functionalised silsesquioxane-based dendrimers: a molecular dynamics study

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Abstract

Molecular dynamics modelling has been used to simulate the structures of phopshine-functionalised, silsesquioxane-based dendrimers whose excellent catalytic properties have been previously demonstrated. The effect of changing the chemical composition of the dendrimer branches is simulated. The results indicate that adding a methylene unit to a branch increases the overall size of the dendrimer but replacing a methylene unit with an oxygen atom decreases the size of the dendrimer. The size and shape of the dendrimers have also been simulated on changing the temperature and polarity of the solvent. The distribution of phosphine groups on the exterior has also been modelled and this suggests that all are available for bonding to catalytic metals in all the compounds.

Graphical abstract: The structure of phosphine-functionalised silsesquioxane-based dendrimers: a molecular dynamics study

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Article information


Submitted
22 Mar 2004
Accepted
22 Apr 2004
First published
05 May 2004

Dalton Trans., 2004, 1665-1669
Article type
Paper

The structure of phosphine-functionalised silsesquioxane-based dendrimers: a molecular dynamics study

K. J. Haxton, D. J. Cole-Hamilton and R. E. Morris, Dalton Trans., 2004, 1665
DOI: 10.1039/B404260C

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