Intermediates for methyl carbon-hydrogen activation in binuclear dimethylfulvene ruthenium carbonyl complexes

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• 作者：Huidong Li^a ; ^{huidongli888@163.com} ; Xueke Wu^a ; Yinxue Liu^a ; Hao Feng^a ; Qunchao Fan^a ; R. Bruce King^b ; ^{rbking@chem.uga.edu}
• 关键词：Carbon-hydrogen activation ; Fulvene metal complexes ; Ruthenium ; Density functional theory ; Metal hydrides ; Metal dihydrogen complexes
• 刊名：Journal of Organometallic Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：827
• 期：Complete
• 页码：112-118
• 全文大小：1157 K
• 卷排序：827

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.