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Issue 4, 2003
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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

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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

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Publication details

The article was received on 11 Oct 2002, accepted on 23 Dec 2002 and first published on 24 Jan 2003


Article type: Communication
DOI: 10.1039/B210036N
Chem. Commun., 2003, 490-491

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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

    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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