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Mechanistic studies on Michael type addition by NMR technique and DFT methods: (CO)(5)W=C(OEt)C2Ph as the substrate
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
2006-06-01
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
关键词[WOS]FISCHER CARBENE COMPLEXES ; CHEMICAL MULTITALENTS ; PRODUCT DISTRIBUTION ; ALKYNES ; METAL
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.
语种英语
WOS记录号WOS:000238380300014
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140253
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoling, Peoples R China
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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.
APA Gu, KC.,Yang, G.,Zhang, WP.,Liu, XM.,Yu, ZK.,...&Bao, XH.(2006).Mechanistic studies on Michael type addition by NMR technique and DFT methods: (CO)(5)W=C(OEt)C2Ph as the substrate.CHINESE JOURNAL OF INORGANIC CHEMISTRY,22(6),1043-1048.
MLA Gu, KC,et al."Mechanistic studies on Michael type addition by NMR technique and DFT methods: (CO)(5)W=C(OEt)C2Ph as the substrate".CHINESE JOURNAL OF INORGANIC CHEMISTRY 22.6(2006):1043-1048.
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