σ-π energy separation in modern electronic theory for ground states of conjugated systems

Karl Jug*, Philippe C. Hiberty, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

119 Scopus citations

Abstract

The study of the σ-π energy separation in modern electronic theory for ground states of conjugated systems was presented. The discussion included a description of the π-electron methods, the importance of a rigorous σ-π separation methodology, estimation of the π-bonding energies and evidence for the σ-π interplay in the distortivity of delocalized systems. The study was important for the understanding of fundamental concepts such as conjugation, aromaticity, antiaromaticity and ring currents.

Original languageEnglish
Pages (from-to)1477-1500
Number of pages24
JournalChemical Reviews
Volume101
Issue number5
DOIs
StatePublished - May 2001

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