文摘
Density functional theory studies on [C5H4C(CH3)2]Ru2(CO)n (n = 6, 5, 4) are reported. The methyl CH bonds in [η5,η1-C5H4C(CH3)2][Ru(CO)2][Ru(CO)4] are activated by the central Ru2 unit. DFT studies on the CH activation products [C5H4C(CH2)2]Ru2(CO)n (n = 6, 5, 4) are reported. Potential reaction intermediates with agostic hydrogen atoms are found. Ruthenium carbonyl hydrides and dihydrogen complexes are also reaction intermediates.