Electronic Properties of Pericyclic and Pseudopericyclic 1,5-Electrocyclizations of Conjugated Nitrile Ylides.

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概要

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• Molecular orbital calculations on 1,5-electrocyclizations of a vinyl and a formyl nitrile ylide have been carried out at the MP2/6-31G//MP2/6-31G level of theory. Structural information from optimized geometries were insufficient to understand detailed mechanisms of these reactions. However differences between the mechanisms have been clarified by analyses of molecular orbital correlation diagrams and contour plots of HOMOs at the transition states. The differences can be explained by the concept of a pericyclic and a pseudopericyclic reactions.

• 和歌山県立医科大学の論文

著者

• 福島 和明

  和歌山県立医科大学化学教室

関連論文

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• NBO Analysis of Pericyclic and Pseudopericyclic 1,5-Electrocyclizations of Conjugated Nitrile Ylides (横田矗教授退職記念号)
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• Density Functional Studies of 1,5-Cyclization of 3-Carbonyl Nitrile Ylide
• Ab Initio and Density Functional Studies of Nitrile Ylide and 3-Formyl Nitrile Ylide
• Nitrile Ylide Mechanism in Formal [3+2] Additions of Activated Oxazole

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