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.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 264–266, February, 1986.
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Andrianov, V.G., Shokhen, M.A., Eremeev, A.V. et al. Effect of substituents on the relative stability of furoxan isomers. Chem Heterocycl Compd 22, 214–217 (1986). https://doi.org/10.1007/BF00519947
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DOI: https://doi.org/10.1007/BF00519947