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- W1976768306 abstract "Abstract The mechanisms on the model reaction of [(Ind)Rh(CO) 2 Me]BF 4 with nbd have been studied using density functional theory. Two pathways are proposed due to the rotation of indenyl group. Our results of calculations predict that the methyl migration is the rate-determining step, and that the rotation of indenyl group around the Rh-indenyl axis plays an important role in lowering the reaction barrier. Theoretical studies also reveal that this kind of reaction is favorable thermodynamically as a result of the relief of ring strain as nbd coordinating to the metal center and the chelation effect arisen from the cyclometallation." @default.
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- W1976768306 date "2006-07-01" @default.
- W1976768306 modified "2023-09-24" @default.
- W1976768306 title "Theoretical study on reaction of [(Ind∗)Rh(CO)2Me]BF4 with nbd" @default.
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- W1976768306 doi "https://doi.org/10.1016/j.cplett.2006.05.081" @default.
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