Theoretical Study on the Regioselectivity of Intramolecular N-4-pentenyl Nitrone Cycloaddition

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (6): 837.

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Theoretical Study on the Regioselectivity of Intramolecular N-4-pentenyl Nitrone Cycloaddition

MA Si-yu, FU Xiao-yuan

Department of Chemistry, Beijing Normal University, Beijing, 100375

Received:1991-04-21 Online:1992-06-24 Published:1992-06-24

Abstract

Abstract: The reaction mechanism of the intramolecular cycloaddition of N-4-pentenyl nitrone was investigated theoretically by using AM1 MO method and transition state theory.There are two parallel reactions leading to two different regioisomers.The geometries of the reactants, TSand products were optimized.The ratio of the rate constant of the two reactions is 1.2 (at 383.75 K) and is in good consistence with experiments.

Key words: Regioselectivity, N-4-pentenyl nitrone, Intramolecular cycloaddition

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MA Si-yu, FU Xiao-yuan . Theoretical Study on the Regioselectivity of Intramolecular N-4-pentenyl Nitrone Cycloaddition[J]. Chem. J. Chinese Universities, 1992, 13(6): 837.

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Theoretical Study on the Regioselectivity of Intramolecular N-4-pentenyl Nitrone Cycloaddition

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