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Quantum-chemical study of the reactivity of di- and trinitropyrazoles

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Chemistry of Heterocyclic Compounds Aims and scope

Quantum chemistry methods (DFT B3LYP/6-31G* (3-21G)) were used to calculate the three-dimensional and electronic structure of 4-chloro-3,5-dinitro- and 3,4,5-trinitropyrazoles, as well as their model σ-complexes. Possible reasons for the peculiar reactivity of 3,4,5-trinitropyrazole, 4-chloro-3,5-dinitropyrazole, and their derivatives were examined.

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Notes

  1. I. L. Dalinger, I. A. Vatsadze, T. K. Shkineva, G. P. Popova, S. A. Shevelev, and Y. V. Nelyubina, J. Heterocycl. Chem., in press.

  2. I. L. Dalinger, I. A. Vatsadze, T. K. Shkineva, G. P. Popova, S. A. Shevelev, and Y. V. Nelyubina, J. Heterocycl. Chem., in press.

  3. See the footnote on p. 1646.

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow, 119991, Russia

    I. L. Dalinger, D. V. Khakimov, T. K. Shkineva, I. A. Vatsadze, G. P. Popova, T. S. Pivina & S. A. Shevelev

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  1. I. L. Dalinger
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  2. D. V. Khakimov
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  3. T. K. Shkineva
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  4. I. A. Vatsadze
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  5. G. P. Popova
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  6. T. S. Pivina
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  7. S. A. Shevelev
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Correspondence to I. L. Dalinger.

Additional information

Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1760-1766, November, 2012.

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Dalinger, I.L., Khakimov, D.V., Shkineva, T.K. et al. Quantum-chemical study of the reactivity of di- and trinitropyrazoles. Chem Heterocycl Comp 48, 1646–1651 (2013). https://doi.org/10.1007/s10593-013-1187-3

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  • DOI: https://doi.org/10.1007/s10593-013-1187-3

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