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

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 agr...

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Published inOpen Chemistry Vol. 2; no. 1; pp. 34 - 51
Main Authors Pacureanu, Liliana, Mracec, Mircea, Simon, Zeno
Format Journal Article
LanguageEnglish
Published Versita 01.03.2004
De Gruyter
Subjects
1-phosphabarrelene
Diels-Alder cycloaddition reaction
semiempirical PM3 method
λ3-phosphabenzene
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Summary: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.
ISSN:2391-5420
2391-5420
DOI:10.2478/BF02476183