Quantifying and understanding the steric properties of N-heterocyclic carbenes

Steven P Nolan, David James Nelson, Adrián Gómez-Suárez

Research output: Contribution to journalArticle

Abstract

This Feature Article presents and discusses the use of different methods to quantify and explore the steric impact of N-heterocyclic carbene (NHC) ligands. These include a) the percent buried volume (%Vbur), which provides a convenient single number to measure steric impact and b) steric maps, which provide a graphical representation of the steric topology of a ligand using colour-coded contour maps. A critical discussion of the scope and limitations of these tools is presented, along with some examples of their use in organometallic chemistry and catalysis. This Article should provide all users of NHCs ( and of other ligand families) from organic, organometallic, and inorganic chemistry backgrounds, with an appreciation of how these tools can be used to quantify and compare ligand steric properties.
LanguageEnglish
JournalChemical Communications
Early online date9 Feb 2017
Publication statusE-pub ahead of print - 9 Feb 2017

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Ligands
Organometallics
Catalysis
Topology
Color
carbene

Keywords

  • steric impact
  • n-heterocycles
  • carbene ligands
  • percent buried volume
  • steric maps

Cite this

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abstract = "This Feature Article presents and discusses the use of different methods to quantify and explore the steric impact of N-heterocyclic carbene (NHC) ligands. These include a) the percent buried volume ({\%}Vbur), which provides a convenient single number to measure steric impact and b) steric maps, which provide a graphical representation of the steric topology of a ligand using colour-coded contour maps. A critical discussion of the scope and limitations of these tools is presented, along with some examples of their use in organometallic chemistry and catalysis. This Article should provide all users of NHCs ( and of other ligand families) from organic, organometallic, and inorganic chemistry backgrounds, with an appreciation of how these tools can be used to quantify and compare ligand steric properties.",
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Quantifying and understanding the steric properties of N-heterocyclic carbenes. / Nolan, Steven P; Nelson, David James; Gómez-Suárez, Adrián.

In: Chemical Communications, 09.02.2017.

Research output: Contribution to journalArticle

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AU - Nelson, David James

AU - Gómez-Suárez, Adrián

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AB - This Feature Article presents and discusses the use of different methods to quantify and explore the steric impact of N-heterocyclic carbene (NHC) ligands. These include a) the percent buried volume (%Vbur), which provides a convenient single number to measure steric impact and b) steric maps, which provide a graphical representation of the steric topology of a ligand using colour-coded contour maps. A critical discussion of the scope and limitations of these tools is presented, along with some examples of their use in organometallic chemistry and catalysis. This Article should provide all users of NHCs ( and of other ligand families) from organic, organometallic, and inorganic chemistry backgrounds, with an appreciation of how these tools can be used to quantify and compare ligand steric properties.

KW - steric impact

KW - n-heterocycles

KW - carbene ligands

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