Ab initio theoretical studies of a novel tungsten dihydrogen complex

Abstract

Theoretical studies of H2 bound to W(CO)3(PH3)2 predict a stable η2 complex with equal WH bonds (2.15 A) and a slightly lengthened (0.79 A) HH bond. The results are compared with recent experimental studies of the related W(CO)3(P-i-Pr3)2(H2) complex, and the nature of the bonding is discussed. © 1984.