The geometry of a series of four [MLn"H2"] complexes (W(H2)(CO)3(PR3)2, IrH(H⋯H)-Cl2(PR3)2, [Os(H⋯H)(NH2(CH2)2NH2) 2(RCO2)]+, and OsH4(PR3)3) spanning a large range of H-H values is optimized at the B3LYP computational level, yielding satisfactory agreement with available neutron-diffraction data. The electron density resulting from these theoretical calculations is analyzed afterward within the "atoms in molecules" formalism, resulting in a positive assignment of the complexes W(H2)(CO)3(PR3)2 and IrH(H⋯H)Cl2(PR3)2 as dihydrogen complexes and of the complexes [Os(H⋯H)(NH2(CH2)2NH2) 2(RCO2)]+ and OsH4-(PR3)3 as dihydride complexes.
|Publication status||Published - 25 Jun 1996|
Maseras, F., Lledós, A., Costas, M., & Poblet, J. M. (1996). Bonding in elongated dihydrogen complexes. Theoretical analysis of the electron density in [ML<inf>n</inf>(H⋯H)] species. Organometallics, 15(13), 2947-2953.