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题名: Mechanistic studies on Michael type addition by NMR technique and DFT methods: (CO)(5)W=C(OEt)C2Ph as the substrate
作者: Gu, KC;  Yang, G;  Zhang, WP;  Liu, XM;  Yu, ZK;  Han, XW;  Bao, XH
关键词: Fischer carbene complex ;  Michael addition ;  NMR ;  density functional ;  mechanism
刊名: CHINESE JOURNAL OF INORGANIC CHEMISTRY
发表日期: 2006-06-01
卷: 22, 期:6, 页:1043-1048
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
英文摘要: Kinetics of Michael type addition using alkynyl carbene complex as substituent was studied by H-1 NMR technique. To either Substituted pyrazols or tungsten Fischer carbene, the reaction is of first order. And when the substituted groups at 3,5-positions become larger, the reaction rates slow down, with the obvious increase in activation enthalpies and entropies. Through density functional calculations, the mechanism of Michael type addition was investigated with alkynyl carbene complex as the substrate and 3,5-diphenyl-pyrazole (or 3,5-ditertbutyl-pyrazole) as the nucleophile. It was found that the large substituted groups will increase greatly the activation of step 3, making it larger than that of step 1. Accordingly, the rate-determining step should be step 3, which is different from the Michael reactions with pyrazoles containing smaller substituted groups or without substituted groups.
关键词[WOS]: FISCHER CARBENE COMPLEXES ;  CHEMICAL MULTITALENTS ;  PRODUCT DISTRIBUTION ;  ALKYNES ;  METAL
语种: 英语
WOS记录号: WOS:000238380300014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140253
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoling, Peoples R China

Recommended Citation:
Gu, KC,Yang, G,Zhang, WP,et al. Mechanistic studies on Michael type addition by NMR technique and DFT methods: (CO)(5)W=C(OEt)C2Ph as the substrate[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2006,22(6):1043-1048.
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