Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents.
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.
Clot
Eric
E
LSDSMS (UMR 5636), Université Montpellier 2, 34095 Montpellier, France.
Besora
Maria
M
Maseras
Feliu
F
Mégret
Claire
C
Eisenstein
Odile
O
Oelckers
Beatriz
B
Perutz
Robin N
RN