Natural Bond Orbital Analysis of 1,5-Electrocyclizations of Vinyl and Formyldiazomethanes(In Commemoration of Prof. Hirao's Retirement)
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Ab initio molecular orbital calculations have revealed that 1,5-electrocyclizations of conjugated diazomethanes are classified into a pericyclic and a pseudopericyclic reactions. A 1,5-electrocyclization of vinyldiazomethane has proceeded in a pericyclic mechanism. Interactions between π-orbitals at N1 and C5 lead to formation of a σN1-C5 bond. A cyclization of formyldiazomethane has proceeded in a pseudopericyclic mechanism. Nucleophilic interaction of lone pair electrons at O5 to πN1-N2(h) leads to formation of a σN1-O5 bond. The NBO analysis for the latter reaction has shown that there are two disconnections of orbital interactions at N1 and O5 at the transition state because of the orthogonal array of the forming σN1-O5 bond and the other π-orbitals.
- 和歌山県立医科大学の論文
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