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KMID : 1059519840280050279
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Journal of the Korean Chemical Society
1984 Volume.28 No. 5 p.279 ~ p.283
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Determination of Reactivity by MO Theory (Part 32). MO Studies of Substituent Effects on the Gas-Phase Decarboxylation of But-3-enoic Acid
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Cho Jeoung-Ki
Lee Ik-Choon
Oh Hyuck-Keun
Cho In-Ho
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Abstract
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β-Substituent effect on the reactivity of retro-ene decarboxylation of but-3-enoic acid was investigated theoretically. It was found that charge effect is important not only through π-electron transfer as has been claimed to rationalize experimental results but also through polarization as found for the CH3 substituent. The reactivity was not determined by the charge effect alone but the HOMO-LUMO energy gap was also found to affect the reactivity. In general it was confirmed that the greater the π-electron donating power of the substituent, the greater is the reactivity.
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