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Effect of Molecular Structure on the C-N Bond Strength in a Nitroalkane Series: I. Nitromethane, Fluoronitromethanes, Chloronitromethanes, and Fluorochloronitromethanes

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Abstract

Equilibrium geometric parameters, compompound, radical formation enthalpies anddissociation energy of C-N bonds at 0 and 298 K in nitromethane, fluoronitromethanes, chloronitromethanes,and mixed fluorochloronitromethanes were calculated by nonempirical B3LYP method. Main tendency in the alteration of parameters of geometric and electronic structures of the molecules, their formation enthalpy and dissociation energy are analyzed.

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Authors and Affiliations

  1. Kazan State Technological University, Kazan, Russia

    G. M. Khrapkovskii, D. V. Chachkov & A. G. Shamov

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  1. G. M. Khrapkovskii
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  2. D. V. Chachkov
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  3. A. G. Shamov
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Khrapkovskii, G.M., Chachkov, D.V. & Shamov, A.G. Effect of Molecular Structure on the C-N Bond Strength in a Nitroalkane Series: I. Nitromethane, Fluoronitromethanes, Chloronitromethanes, and Fluorochloronitromethanes. Russian Journal of General Chemistry 71, 1449–1456 (2001). https://doi.org/10.1023/A:1013918422411

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