D. Braga et al., CRYSTALLINE DIHYDROGEN COMPLEXES - INTRAMOLECULAR AND INTERMOLECULAR INTERACTIONS AND DYNAMIC BEHAVIOR, Inorganica Chimica Acta, 273(1-2), 1998, pp. 116-130
The molecular and crystal structure of complexes containing the 'non-c
lassical' eta(2)-H-2 ligand have been examined. The solid-state dynami
cal behavior of the ligand has been investigated by atom-atom potentia
l energy barrier calculations, and the results compared with the avail
able spectroscopical and theoretical information. Electronic barriers
to reorientation have also been evaluated by molecular orbital extende
d Huckel calculations in the cases of [Ru(eta(2)-H-2)(C5Me5)(dppm)][BF
4] and of [OsCl(eta(2)-H-2)(H(2)bim)(P-Pr-i(3))(2)]Cl. The existence o
f hydrogen-bonding interactions involving the eta(2)-H-2 ligand has al
so been analyzed. (C) 1998 Elsevier Science S.A. All rights reserved.