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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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Publication details

The article was received on 22 Mar 2004, accepted on 22 Apr 2004 and first published on 05 May 2004


Article type: Paper
DOI: 10.1039/B404260C
Citation: Dalton Trans., 2004,0, 1665-1669
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    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, 0, 1665
    DOI: 10.1039/B404260C

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