Primary reaction of the titanium-catalyzed oligomerization of phosphorus in the gas phase

The primary reaction of titanium-catalyzed oligomerization of phosphorus us ing methylphosphine as a reagent has been studied with a highly accurate qu antum mechanical procedure. The reaction proceeds as a two-step process wit h the titanium atom catalyzing the migration of a hydrogen atom from carbon to phosphorus by delocalizing electrons into its unoccupied d orbitals. Th us in the transition state of the second step it has been clearly identifie d a two-electron three-center bond among titanium, the phosphorus, and the migrating hydrogen atom, which drives the hydrogen from the carbon over to the phosphorus.