Theoretical Study on the Cycloaddition of-CN Substituted Propadiene with Ethylene

Abstract

Abstract: Semi-empirical MOtheory AM1 method has been used to investigate the[2+2]cycloaddition of-CNsubstituted propadiene with ethylene.The results show that this reaction can proceed through three possible paths:(1)ethylene reacts with the central carbon of-CNsubstituted propadiene;(2)ethylene reacts with the terminal carbon attached and(3)not attached with-CNgroup. Path(1)has a relatively lower activation barrier than that of(2)and(3).The activation barrier of(1)is lower than that of the cycloaddition of ethylene with-NH₂ substituted propadiene, The three paths all involve intermediate radicals.

Key words: AM1 method, Cycloaddition, Etliylene, Cyano substituted propadlene

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ZHANG Shao-Wen, FU Xiao-Yuan. Theoretical Study on the Cycloaddition of-CN Substituted Propadiene with Ethylene[J]. Chem. J. Chinese Universities, 1994, 15(6): 878.

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Theoretical Study on the Cycloaddition of-CN Substituted Propadiene with Ethylene

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