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| - Theoretical Studies on Cycloaddition Reactions betweenKeteniminium Cations and Olefins
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| Abstract
| - The mechanisms of seven reactions between keteniminium cations and olefins have beentheoretically explored at BHandHLYP/6-31G* level. It is found that these seven reactions alwaysform a relatively stable hydrogen-bonded type of ion−molecule complex first except for reactions1d+2a and 1e+2a, which have no hydrogen atom attached to nitrogen atom in keteniminiumcations. Some reactions take place via a concerted but unsynchronous mechanism, and the othersare stepwise processes. The substituent effects are also studied. The data reveal that the electron-pushing substituents on keteniminium cations disfavor the reaction, and the electron-attractingsubstituents on keteniminium cations favor the reactions. The substituent effects on ethene arecontrary to the former case.
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