The family of M3(CO)12 (M = Fe, Ru, Os) clusters, where M3 is any possible combination
of Fe, Ru, and Os, was theoretically studied using DFT methods (ADF program). The
optimized geometries were compared with the those of the clusters for which structures are
available, and the agreement was quite good, especially when the metals were Fe and/or
Ru. This allowed the prediction that the structure of the known, but not yet structurally
characterized, Ru2Os(CO)12 and RuOs2(CO)12 clusters should be of the D
3 type, with only
terminal carbonyls. On the other hand, the still unknown FeRuOs(CO)12 cluster appears to
prefer the C
2 form with two bridging carbonyls over the Fe−Ru edge, but the energy differs
only by 2.7 kJ mol-1 from that of the D
3 arrangement. The calculated enthalpy changes for
the formation of mixed M3(CO)12 clusters, a process favored by entropy, are positive except
for the formation of Ru2Os(CO)12and RuOs2(CO)12 from the parent clusters, where the reaction
is slightly exothermic.
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