Is the Delocalized π-System of Benzene a Stable Electronic System?

Philippe C. Hiberty, Sason S. Shaik, Jean Michel Lefour, Gilles Ohanessian

Research output: Contribution to journalArticlepeer-review

92 Scopus citations

Abstract

Computational evidence is provided that the symmetric hexagonal structure of benzene is driven by the σ-framework alone. The π-system is found to favor a distorted and localized structure. Electronic (π) delocalization in benzene is thus forced by the σ-framework.

Original languageEnglish
Pages (from-to)4657-4659
Number of pages3
JournalJournal of Organic Chemistry
Volume50
Issue number23
DOIs
StatePublished - Nov 1985
Externally publishedYes

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