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 language | English |
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Pages (from-to) | 4657-4659 |
Number of pages | 3 |
Journal | Journal of Organic Chemistry |
Volume | 50 |
Issue number | 23 |
DOIs | |
State | Published - Nov 1985 |
Externally published | Yes |