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Recent experimental studies on metal complexes of N-heterocyclic carbenes (NHCs) showed a few examples of the unique sequential activation of two C–H bonds of NHC N-methyl group on triruthenium carbonyl clusters. However, the corresponding theoretical calculations showed that the reactions are highly endergonic (>40 kcal/mol) and involve very high barriers (up to ~80 kcal/mol), failing to rationalize...
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