Bond energy M-C/H-C correlations: Dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents

Eric Clot; Maria Besora; Feliu Maseras; Claire Mégret; Odile Eisenstein; Beatriz Oelckers; Robin N. Perutz

Bond energy M-C/H-C correlations: Dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents

Eric Clot, Maria Besora, Feliu Maseras, Claire Mégret, Odile Eisenstein, Beatriz Oelckers, Robin N. Perutz

Department of Chemistry

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

91 Citations (Scopus)

Abstract

DFT methods are used to quantify the relationship between M-C and H-C bond energies; for MLn= Re(η5-C5H5)(CO)2H and fluorinated aryl ligands, theoretical and experimental investigations of ortho-fluorine substitution indicate a much larger increase in the M-C than in the H-C bond energy, so stabilising C-H activation products.

Original language	English
Pages (from-to)	490-491
Journal	Chemical Communications
Volume	9
Issue number	4
Publication status	Published - 21 Feb 2003

Cite this

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title = "Bond energy M-C/H-C correlations: Dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents",

abstract = "DFT methods are used to quantify the relationship between M-C and H-C bond energies; for MLn= Re(η5-C5H5)(CO)2H and fluorinated aryl ligands, theoretical and experimental investigations of ortho-fluorine substitution indicate a much larger increase in the M-C than in the H-C bond energy, so stabilising C-H activation products.",

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Bond energy M-C/H-C correlations: Dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents. / Clot, Eric; Besora, Maria; Maseras, Feliu; Mégret, Claire; Eisenstein, Odile; Oelckers, Beatriz; Perutz, Robin N.

In: Chemical Communications, Vol. 9, No. 4, 21.02.2003, p. 490-491.

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

TY - JOUR

T1 - Bond energy M-C/H-C correlations: Dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents

AU - Clot, Eric

AU - Besora, Maria

AU - Maseras, Feliu

AU - Mégret, Claire

AU - Eisenstein, Odile

AU - Oelckers, Beatriz

AU - Perutz, Robin N.

PY - 2003/2/21

Y1 - 2003/2/21

N2 - DFT methods are used to quantify the relationship between M-C and H-C bond energies; for MLn= Re(η5-C5H5)(CO)2H and fluorinated aryl ligands, theoretical and experimental investigations of ortho-fluorine substitution indicate a much larger increase in the M-C than in the H-C bond energy, so stabilising C-H activation products.

AB - DFT methods are used to quantify the relationship between M-C and H-C bond energies; for MLn= Re(η5-C5H5)(CO)2H and fluorinated aryl ligands, theoretical and experimental investigations of ortho-fluorine substitution indicate a much larger increase in the M-C than in the H-C bond energy, so stabilising C-H activation products.

M3 - Article

VL - 9

SP - 490

EP - 491

IS - 4

ER -

Bond energy M-C/H-C correlations: Dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents

Abstract

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