Abstract
We investigated the reaction mechanism of producing(η5-C5H5)2Ru from(η5-C5H7)2Ru by theoretical calculations using density functional theory(DFT) method at the M06-2X/def2-TZVPP//B3LYP/def2-TZVPP+ZPE level.Firstly,a η5-C5H7 of(η5-C5H7)2Ru undergoes the cyclization by the carbon-carbon bond formation and produces(η3-C5H7)Ru(η5-C5H7),then,after the two steps of hydrogen migration,dehydrogenation occurs and produces(η5-C5H5)Ru(η5-C5H7).Subsequently,the other η5-C5H7 repeats the cyclization,hydrogen migration and dehydrogenation.Finally,the(η5-C5H5)2Ru is obtained.
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