CRYSTALLINE DIHYDROGEN COMPLEXES - INTRAMOLECULAR AND INTERMOLECULAR INTERACTIONS AND DYNAMIC BEHAVIOR

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.