Intermediates for methyl carbon-hydrogen activation in binuclear dimethylfulvene RUTHENIUM CARBONYL (cas 15243-33-1) complexes

Add time:08/06/2019    Source:sciencedirect.com

The methyl CH bonds in the dimethylfulvene complex [η5,η1-C5H4C(CH3)2][Ru(CO)2][Ru(CO)4] are known experimentally to be activated by the central Ru2 unit to give the dehydrogenation product [η5,η3-C5H4C(CH2)2][Ru(CO)2][Ru(CO)3]. The mechanistic aspects of this process are explored by a theoretical investigation of the two series of complexes [C5H4C(CH3)2]Ru2(CO)n and [C5H4C(CH2)2]Ru2(CO)n (n = 6, 5, 4). Potential reaction intermediates with agostic hydrogen atoms as well as RUTHENIUM CARBONYL (cas 15243-33-1) hydrides and dihydrogen complexes are found.

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