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(eta5-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.
authors.affiliation: LSDSMS (UMR 5636), Université Montpellier 2, 34095 Montpellier, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Clot
authors.forename: Maria
authors.initials: M
authors.lastname: Besora
authors.forename: Feliu
authors.initials: F
authors.lastname: Maseras
authors.forename: Claire
authors.initials: C
authors.lastname: Mégret
authors.forename: Odile
authors.initials: O
authors.lastname: Eisenstein
authors.forename: Beatriz
authors.initials: B
authors.lastname: Oelckers
authors.forename: Robin N
authors.initials: RN
authors.lastname: Perutz