mer-trans-W(CO)3(PR3)2(η2-H2)

The structure shown is the computational refinement
(DFT/LANL2DZ basis set) beginning with the results of a
X-ray crystal structure determination and a neutron diffraction study
published by Kubas et al in 1984.
A difference map of the two superimposed data sets
allowed the authors to locate the positions of the
hydrogens in the H2 ligand.



This is the vibration primarily associated
with the H-H stretching mode

CCDC structure: CEJDEA
Kubas, G.J., Ryan, R.R., Swanson, B.I.,
Vergamini, P.J., Wasserman, H.J.;
J. Am. Chem. Soc., 106 1984, p. 541-452