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

Katherine J. Haxton; David J. Cole-Hamilton; Russell E. Morris

doi:10.1039/b703156d

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

Katherine J. Haxton, David J. Cole-Hamilton, Russell E. Morris

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

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 (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.

Original language	English
Pages (from-to)	3415-3420
Number of pages	6
Journal	Dalton Transactions
Issue number	31
DOIs	https://doi.org/10.1039/b703156d
Publication status	Published - 2007

Keywords

HOMOGENEOUS CATALYSIS
FUNCTIONALIZED DENDRIMERS
STERIC PROPERTIES
HYDROFORMYLATION
PHOSPHINE
LIGANDS
DIPHOSPHINES
SELECTIVITY
COMPLEXES
ANGLES

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10.1039/b703156d

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title = "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 (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.",

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author = "Haxton, {Katherine J.} and Cole-Hamilton, {David J.} and Morris, {Russell E.}",

year = "2007",

doi = "10.1039/b703156d",

language = "English",

pages = "3415--3420",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "ROYAL SOC CHEMISTRY",

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T1 - Silsesquioxane dendrimers as catalysts: A bite-sized molecular dynamics study

AU - Haxton, Katherine J.

AU - Cole-Hamilton, David J.

AU - Morris, Russell E.

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

KW - HOMOGENEOUS CATALYSIS

KW - FUNCTIONALIZED DENDRIMERS

KW - STERIC PROPERTIES

KW - HYDROFORMYLATION

KW - PHOSPHINE

KW - LIGANDS

KW - DIPHOSPHINES

KW - SELECTIVITY

KW - COMPLEXES

KW - ANGLES

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U2 - 10.1039/b703156d

DO - 10.1039/b703156d

M3 - Article

SN - 1477-9226

SP - 3415

EP - 3420

JO - Dalton Transactions

JF - Dalton Transactions

IS - 31

ER -

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

Abstract

Keywords

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