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Enthalpies of formation of nitro-, nitroxy-, and nitrosoadamantanes

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Abstract

The enthalpies of formation of nitro-, nitroso-, and nitroxyadamantanes were calculated using semiempirical quantum-chemical PM3, MINDO, AM1, and MNDO methods incorporated into MOPAC software package. The best correlation with the experimental data was obtained with the results of PM3 calculations. Using the corresponding linear regression equation, the enthalpies of formation of 22 adamantane derivatives having nitro-, nitroso-, and nitroxy groups were calculated.

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Authors and Affiliations

  1. Volgograd State Technical University, pr. Lenina 28, Volgograd, 400131, Russia

    E. A. Zauer & O. A. Zauer

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  1. E. A. Zauer
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  2. O. A. Zauer
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Correspondence to E. A. Zauer.

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Original Russian Text © E.A. Zauer, O.A. Zauer, 2010, published in Zhurnal Obshchei Khimii, 2010, Vol. 80, No. 10, pp. 1663–1665.

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Zauer, E.A., Zauer, O.A. Enthalpies of formation of nitro-, nitroxy-, and nitrosoadamantanes. Russ J Gen Chem 80, 1974–1976 (2010). https://doi.org/10.1134/S1070363210100166

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  • DOI: https://doi.org/10.1134/S1070363210100166

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