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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access March 1, 2004

Aromatic heterocycles XII. Semiempirical PM3 study of Diels-Alder cycloaddition reaction of substituted phosphabenzenes

  • Liliana Pacureanu EMAIL logo , Mircea Mracec and Zeno Simon
From the journal Open Chemistry


We report the results of a semiempirical PM3 study of the 1,4 cycloaddition reaction of substituted λ3-phosphabenzenes with alkynes. The influence of the nature, position and steric hindrance of substituents on the reaction energy is studied. Except for some values, the results are in reasonable agreement with experimental observations and electronic effects of substituents.

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Published Online: 2004-3-1
Published in Print: 2004-3-1

© 2004 Versita Warsaw

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