Chemistry Letters, Vol.36, No.2, 268-269, 2007
Density functional study on the 1,4-hydride migration in the eta(5)-naphthalene manganese complex [(exo-R-eta(5)-C10H8)Mn(CO)(3)]
The mechanism of 1,4-hydride migration in [(exo-R-eta(5)-C10H8)Mn(CO)(3)] was investigated by density functional theoretical study. Diene hydride intermediate is located, and the Gibbs free energy of activation and the stability of the equilibrium mixture are in good agreement with the experimental results.