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KMID : 1059519860300020195
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Journal of the Korean Chemical Society
1986 Volume.30 No. 2 p.195 ~ p.200
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MO Theoretical Studies on 1,5-Sigmatropic Hydrogen Shifts in Systems with Terminal Heteroatoms, O and S
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Kim Ho-Soon
Lee Ik-Choon
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Abstract
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MO studies have been carried out on 1,5-hydrogen shifts between tautomeric forms (6π system) of β-diketones, β-thioxoketones and β-dithioketones by determining transition state and analyzing structural stability effects on the activation barriers using MNDO method. The barrier was found to increase with the stability of the ground state having greater charge separation and with the increase (less stabilization) in the one electron energy Δ(2occΣεi)≠ in the activation process.
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