Ab Initio and Density Functional Studies of Nitrile Ylide and 3-Formyl Nitrile Ylide

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概要

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• Molecular orbital calculations of unsubstituted nitrile ylide and 3-formyl nitrile ylide gave bent allenyl form as ground state geometries. The conventional propargyl form is a transition state of inversion at C1 of the allenyl form nitrile ylide. Two different routes of conversion between s-cis and s-trans conformers of 3-formyl nitrile ylide were calculated, and the syn transition state is found to be preferred rather than the anti transition state. Ring closure of 3-formyl nitrile ylide to form oxazole is found to be exothermic.

• 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

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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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