Silsesquioxane dendrimers as catalysts: a bite-sized molecular dynamics study.
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 (beta(d)) 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 degrees .
EaStChem School of Chemistry, University of St Andrews, St Andrews, UK, KY16 9ST.
Katherine J
KJ
Haxton
David J
DJ
Cole-Hamilton
Russell E
RE
Morris