Article ID Journal Published Year Pages File Type
5418784 Journal of Molecular Structure: THEOCHEM 2007 4 Pages PDF
Abstract
The major stabilizing orbital interactions in 4-halo-1-buten-3-yl cations were evaluated by Natural Bond Orbital methodology. Energetics of interactions of halogen lone pairs and bonds with allylic cationic centers for bromine, chlorine and fluorine revealed that hyperconjugative interactions were the major factor in controlling conformer stabilities.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
NBO analysis of halogen bridging in 4-halo-1-buten-3-yl cations
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