Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
An Account of the Site- and Regio-selectivity in the Reaction of Nitrile Oxides with Substituted p-Benzoquinones by Frontier Molecular Orbital Theory
Tohru HayakawaKoji ArakiShinsaku Shiraishi
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1984 Volume 57 Issue 6 Pages 1643-1649

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Abstract

The 1,3-dipolar cycloaddition reactions of nitrile oxides with substituted p-benzoquinones are discussed in terms of Frontier Molecular Orbital (FMO) theory. The calculation is carried out by ab initio Self Consistent Field (SCF) method with STO-3G basis set. The site- and regio-selectivities in the reactions are correlated with two types of FMO interactions. Some predictions have been confirmed by experimental results.

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