Issue 4, 2003

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.

Graphical abstract: Bond energy M–C/H–C correlations: dual theoretical and experimental approach to the sensitivity of M–C bond strength to substituents

Supplementary files

Article information

Article type
Communication
Submitted
11 Oct 2002
Accepted
23 Dec 2002
First published
24 Jan 2003

Chem. Commun., 2003, 490-491

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

E. Clot, M. Besora, F. Maseras, C. Mégret, O. Eisenstein, B. Oelckers and R. N. Perutz, Chem. Commun., 2003, 490 DOI: 10.1039/B210036N

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