Cycloaddition intermediates: Zwitterions or diradicals?

M. Balcells, M. Duran, A. Lledós, J. Bertrán

Research output: Indexed journal article Articlepeer-review

3 Citations (Scopus)

Abstract

The intermediate in the 2 + 2 cycloaddition of hydroxyethylene and acrolein has been theoretically analyzed by means of the semiempirical MINDO/3 method and the self-consistent-field and 3 × 3 configuration interaction techniques by using an ab initio STO-3G basis set. Employing several criteria, it has been found that the intermediate exhibits a large amount of diradical character.

Original languageEnglish
Pages (from-to)153-160
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume149
Issue number1-2
DOIs
Publication statusPublished - Jan 1987
Externally publishedYes

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