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1 Polish Journal of Chemistry

1 2004

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Synthesis and Properties of Azoles and Their Derivatives. Part LV*. Mechanism of c,C,N-Triphenylnitrone [2+3]-Cycloaddition with (E)-3,3,3-Trichloro-1-nitropropene-1 in the Light of AM1 and AM1/COSMO Calculations

Jasiński R., Brandel E., Barański A.

Polish Journal of Chemistry

2004

Vol. 78 / nr 1

83-88

AM1 calculations suggest that the [2+3]-cycloaddition of C,C,N-triphenylnitrone (1) to (E)-3,3,3-trichloro-1-nitropropene-1 (2) in gas phase occurs in concerted manner. Kinetic factors favour the formation of cycloadduct with nitrogen group in position C4 of the isoxazolidine ring (path A). Introduction of toluene as a dielectric medium does not alter this preferable. However, the character of the energy profile for path A undergoes a critical change. In this case, two transition states and intermediate with zwitterionic character were localized by means of AM1/COSMO method.