Effect of substituents on the relative stability of furoxan isomers

V. G. Andrianov; M. A. Shokhen; A. V. Eremeev; S. V. Barmina

doi:10.1007/bf00519947

Effect of substituents on the relative stability of furoxan isomers

V. G. Andrianov, M. A. Shokhen, A. V. Eremeev, S. V. Barmina

Latvian Academy of Sciences

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Abstract

The overall energy of isomers of substituted furoxans has been calculated using the MINDO/3 method. Comparison with experimental results indicated that the calculation correctly predicted the structure of the more stable isomer. Correlation of the difference of the overall energy of the isomers (ΔE) with the induction and resonance constants of the substituents, and comparison of the values of ΔE calculated from the correlation equation with the experimental values have also been carried out.

Original language	English
Pages (from-to)	214-217
Number of pages	4
Journal	Chemistry of Heterocyclic Compounds
Volume	22
Issue number	2
DOIs	https://doi.org/10.1007/bf00519947
State	Published - Feb 1986
Externally published	Yes

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abstract = "The overall energy of isomers of substituted furoxans has been calculated using the MINDO/3 method. Comparison with experimental results indicated that the calculation correctly predicted the structure of the more stable isomer. Correlation of the difference of the overall energy of the isomers (ΔE) with the induction and resonance constants of the substituents, and comparison of the values of ΔE calculated from the correlation equation with the experimental values have also been carried out.",

author = "Andrianov, {V. G.} and Shokhen, {M. A.} and Eremeev, {A. V.} and Barmina, {S. V.}",

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AU - Eremeev, A. V.

AU - Barmina, S. V.

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AB - The overall energy of isomers of substituted furoxans has been calculated using the MINDO/3 method. Comparison with experimental results indicated that the calculation correctly predicted the structure of the more stable isomer. Correlation of the difference of the overall energy of the isomers (ΔE) with the induction and resonance constants of the substituents, and comparison of the values of ΔE calculated from the correlation equation with the experimental values have also been carried out.

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Effect of substituents on the relative stability of furoxan isomers

Abstract

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