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Issue 31, 2007
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Silsesquioxane dendrimers as catalysts: A bite-sized molecular dynamics study

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Abstract

A method of calculating the bite (P–M–P) angle for dendritic ligands is reported. Diphenylphosphine terminated dendritic ligands were modified with either a single rhodium or a rhodium complex [HRh(CO)2] and molecular dynamics techniques used to run simulations to determine the dynamic bite angle (βd) as a time averaged property. The effects of changing the composition of the dendritic branches is investigated and comparison with experimental hydroformylation data reveals that the dendrimer with the highest linear: branched ratio also has a dynamic bite angle closest to the theoretical ideal value of 120°.

Graphical abstract: Silsesquioxane dendrimers as catalysts: A bite-sized molecular dynamics study

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Publication details

The article was received on 01 Mar 2007, accepted on 17 May 2007 and first published on 12 Jun 2007


Article type: Paper
DOI: 10.1039/B703156D
Citation: Dalton Trans., 2007,0, 3415-3420
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    Silsesquioxane dendrimers as catalysts: A bite-sized molecular dynamics study

    K. J. Haxton, D. J. Cole-Hamilton and R. E. Morris, Dalton Trans., 2007, 0, 3415
    DOI: 10.1039/B703156D

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