Molecular Orbital Treatment of <I>Para</I> Orientation in the Diels-Alder Reactions of 2-Substituted Butadienes with Methyl Acrylate

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概要

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• The intermolecular orbital method was applied to the orientation phenomena in the Diels-Alder reactions of 2-R-butadienes (R=Me, Ph, Cl, and CN) with methyl acrylate assuming the parallel biplanar transition state geometries. Although qualitatively correct predictions of <I>para</I> orientation (major isomer) were obtained with the calculated overlap energies, it is suggested that the non-bonding interactions are overestimated. The simple perturbational molecular orbital method, which takes only the interactions at the terminal positions into account, was also unsatisfactory. However, frontier orbital interactions provided qualitatively correct prediction of the major isomeric product in every case.

• 公益社団法人 日本化学会の論文

著者

• Inukai Takashi

  The Central Research Laboratories, Chisso Corporation, Kamariya

• Sato Hideo

  The Central Research Laboratories, Chisso Corporation, Kamariya

• Kojima Takeshi

  The Central Research Laboratories, Chisso Corporation, Kamariya

関連論文

• Molecular Orbital Treatment of Para Orientation in the Diels-Alder Reactions of 2-Substituted Butadienes with Methyl Acrylate
• The Reaction of α,β-Unsaturated Aldehydes with 1,3-Dienes in the Presence of Alkylaluminums
• Reaction of Norbornene with Butadiene Catalyzed by Low-valent Cobalt, Giving trans-1-(exo-Norbornyl)-1,3-butadiene

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