DYNAMICS AND MOLECULAR AGGREGATION IN CRYSTALLINE [(M(C5H5))(3)(MU(3)-ETA(2)ETA(2)ETA(2)-C(6)H(5)R)] [M=CO, R=CH(PH)ME, CH(2)CH(2)PH OR CHCHME, M=RH, R=H] CLUSTERS
D. Braga et al., DYNAMICS AND MOLECULAR AGGREGATION IN CRYSTALLINE [(M(C5H5))(3)(MU(3)-ETA(2)ETA(2)ETA(2)-C(6)H(5)R)] [M=CO, R=CH(PH)ME, CH(2)CH(2)PH OR CHCHME, M=RH, R=H] CLUSTERS, Journal of the Chemical Society. Dalton transactions, (7), 1995, pp. 1089-1093
The intermolecular aggregation in crystalline arene clusters of the ty
pe [{M(C5H5)}(3)(mu(3)-eta 2:eta(2):eta(2)-C(6)H(5)R)] [M = Co, R = CH
(Ph)Me, CH(2)CH(2)Ph or CHCHMe; M = Rh, R = H] has been investigated b
y atom-atom packing potential-energy calculations and computer graphic
s. The ease of reorientation of the arene fragments and of the cyclope
ntadienyl ligands in the solid state has been investigated by calculat
ing intramolecular and intermolecular potential-energy barriers. It ha
s been shown that, except for the benzene ligand in [{Rh(C5H5)}(3)(mu(
3) eta-(2):eta(2):eta(2)-C6H6)], the facial arenes cannot undergo reor
ientation in the solid state, whereas the reorientational motion of th
e cyclopentadienyl ligands is under intramolecular control.