Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective

Natalie Fey; Benjamin M. Ridgway; Jesus Jover Modrego; Claire L. McMullin; Jeremy N. Harvey

doi:10.1039/c1dt10909j

Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective

Natalie Fey, Benjamin M. Ridgway, Jesus Jover Modrego, Claire L. McMullin, Jeremy N. Harvey

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

58 Citations (Scopus)

Abstract

The association and dissociation of ligands plays a vital role in determining the reactivity of organometallic catalysts. Computational studies with density functional theory often fail to reproduce experimental metal-ligand bond energies, but recently functionals which better capture dispersion effects have been developed. Here we explore their application and discuss future challenges for computational studies of organometallic catalysis.

Original language	English
Pages (from-to)	11184-11191
Number of pages	8
Journal	Dalton Transactions
Volume	40
Issue number	42
DOIs	https://doi.org/10.1039/c1dt10909j
Publication status	Published - 2011

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DEVELOPMENT OF ORGANOMETALLIC CATALYSTS WITH A KNOWLEDGE-BASED COMPUTATIONAL APPROACH
Fey, N. (Principal Investigator)
1/10/07 → 1/10/12
Project: Research

Cite this

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title = "Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective",

abstract = "The association and dissociation of ligands plays a vital role in determining the reactivity of organometallic catalysts. Computational studies with density functional theory often fail to reproduce experimental metal-ligand bond energies, but recently functionals which better capture dispersion effects have been developed. Here we explore their application and discuss future challenges for computational studies of organometallic catalysis.",

author = "Natalie Fey and Ridgway, {Benjamin M.} and {Jover Modrego}, Jesus and McMullin, {Claire L.} and Harvey, {Jeremy N.}",

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AU - Fey, Natalie

AU - Ridgway, Benjamin M.

AU - Jover Modrego, Jesus

AU - McMullin, Claire L.

AU - Harvey, Jeremy N.

PY - 2011

Y1 - 2011

N2 - The association and dissociation of ligands plays a vital role in determining the reactivity of organometallic catalysts. Computational studies with density functional theory often fail to reproduce experimental metal-ligand bond energies, but recently functionals which better capture dispersion effects have been developed. Here we explore their application and discuss future challenges for computational studies of organometallic catalysis.

AB - The association and dissociation of ligands plays a vital role in determining the reactivity of organometallic catalysts. Computational studies with density functional theory often fail to reproduce experimental metal-ligand bond energies, but recently functionals which better capture dispersion effects have been developed. Here we explore their application and discuss future challenges for computational studies of organometallic catalysis.

U2 - 10.1039/c1dt10909j

DO - 10.1039/c1dt10909j

M3 - Article (Academic Journal)

C2 - 21853190

SN - 1477-9226

VL - 40

SP - 11184

EP - 11191

JO - Dalton Transactions

JF - Dalton Transactions

IS - 42

ER -

Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective

Abstract

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DEVELOPMENT OF ORGANOMETALLIC CATALYSTS WITH A KNOWLEDGE-BASED COMPUTATIONAL APPROACH

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