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Synthesis and Properties of Azoles and Their Derivatives. Part LXIV. [2+3] Cycloaddition of trans-1-Nitropropene-1 to C,C,N-Triphenylnitrone in the Light of AM1/COSMO Calculations

Jasiński R., Barański A.

Polish Journal of Chemistry

2008

Vol. 82, nr 5

1043-1049

Quantum-chemical simulations of [2+3] cycloaddition of trans-1-nitropropene with triphenylnitrone in nitromethane and formamide have been carried out using AM1/COSMO algorithm. The results suggest that the reaction leading to 2,3,3- tri - phenyl-4-methyl-5-nitroisoxazolidine occurs by a concerted mechanism, while the alternative reaction leading to regioisomeric 2,3,3-triphenyl-4-ni tro-5- methyl isoxazolidine occurs by anionic mechanism.