期刊
CHEMISTRY-AN ASIAN JOURNAL
卷 4, 期 1, 页码 81-88出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/asia.200800236
关键词
alcohols; alkenes; density functional calculations; ketones; ruthenium
资金
- Ministry of Education, Culture, Sports, Science and Technology, Japan [18066003, 19675002]
The reaction pathways of two types of the carbon-carbon bond-forming reactions catalyzed by thiolate-bridged diruthenium complexes have been investigated by density-functional-theory calculations. It is clarified that both carbon-carbon bond-forming reactions proceed through a ruthenium-allenylidene complex as a common reactive intermediate. The attack of it electrons on propene or the vinyl alcohol on the ruthenium-allenylidene complex is the first step of the reaction pathways. The reaction pathways are different after the attack of nucleophiles on the ruthenium-alkynyl complex. In the reaction with propene, the carbon-carbon bond-forming reaction proceeds through a stepwise process, whereas in the reaction with vinyl alcohol, it proceeds through a concerted process. The interactions between the ruthenium-allenylidene complex and propene or vinyl alcohol have been investigated by applying a simple way of looking at orbital interactions.
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