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Distance and Scalar HH-Coupling Correlations in Transition Metal Dihydrides and Dihydrogen Complexes

1999; American Chemical Society; Volume: 103; Issue: 24 Linguagem: Inglês

10.1021/jp990601g

1520-5215

Stephan Gründemann, Hans‐Heinrich Limbach, Gerd Buntkowsky, Sylviane Sabo‐Etienne, Bruno Chaudret,

Inorganic Fluorides and Related Compounds

The bond-valence bond-length concept has been applied to derive a correlation between the hydrogen−hydrogen and the metal−hydrogen distances in the nonclassical dihydrogen complexes and classical transition metal dihydrides. The parameters of this correlation are similar to those for strong hydrogen-bonded systems. The predicted correlation is supported by 18 neutron structures of transition metal dihydrides or dihydrogen complexes and 2 neutron structures of transition metal trihydride complexes. It is also shown that the bond-valence bond-length concept can also be used to establish a correlation between the dihydrogen distance rHH in dihydrogen/dihydride complexes and the scalar coupling constants JHH/JHD/JHT in the different isotopomers of these complexes.