Hydrogen shifts in [W(eta-C5H5)(2)(CH3)](+); a density functional study

摘要

1,2-Hydrogen shifts in [W(eta -C5H5)(2)(CH3)](+) have been shown to proceed via a hydridocarbene intermediate and an agostic methyl complex. The energy difference between the two is estimated as 42 kJ mol(-1) with the hydridocarbene being the more stable. Calculations on the two phosphine adducts [W(eta -C5H5)(2)(H)(CH2PH3)](+) and [W(eta -C5H5)(2)(CH3)(PH3)](+) confirm the latter to be the thermodynamic product of the reaction. [References: 15]