title: Can P-H sigma-bond complexes be prepared? A computational study by DFT and AIM methods.
abstract: A series of complexes of general formula [CpMn(CO)(2)(eta(2)-HPR(1)R(2).BCl(3))] has been studied by DFT calculations and topological analyses of the charge density thus derived. The 21 complexes included in this study exhibit closely similar Mn-H-P geometries, in spite of a wide range of substituents (R(1); R(2)) at the phosphorus atom. Topological analysis of the electron density suggests that these are genuine sigma-bond complexes, albeit at a later stage on the oxidative addition reaction coordinate than corresponding silanes, with strong Mn-P and Mn-H bonding and a weak P-H interaction.
authors.affiliation: Department of Chemistry, University of New Brunswick, PO Box 4400, Fredericton, NB, Canada E3B 5A3.
authors.forename: Richard P L
authors.initials: RP
authors.lastname: Burchell
authors.forename: Peter
authors.initials: P
authors.lastname: Sirsch
authors.forename: Natascha L N
authors.initials: NL
authors.lastname: Clark
authors.forename: G Sean
authors.initials: GS
authors.lastname: McGrady