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

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 (β_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°.