Abstract
The calculated dispersion and electrostatic intermolecular interaction energies in crystals of γ, α(H2O), and ɛ polymorphs of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazawurtzitane (HNIW) were compared. Preliminarily, nonempirical quantum-chemical calculations of the three compounds with complete geometry optimization were performed using the GAUSSIAN-03 package and density functional theory. The dispersion intermolecular interaction energy was calculated with the “6-exp” potential. The van der Waals and dipole-dipole interaction energies were substantially different in crystals of different HNIW polymorphs, but total energy changes in phase transitions were close to zero. The calculated ɛ > γ and α(H2O) > γ phase transition energies were close to the experimental values determined using a differential calorimeter. Dehydration substantially influenced the kinetics and heat effects of polymorphic transitions.
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Original Russian Text © N.I. Golovina, A.N. Utenyshev, K.V. Bozhenko, N.V. Chukanov, V.V. Zakharov, B.L. Korsounskii, 2009, published in Zhurnal Fizicheskoi Khimii, 2009, Vol. 83, No. 7, pp. 1302–1309.
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Golovina, N.I., Utenyshev, A.N., Bozhenko, K.V. et al. The energy parameters of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane polymorphs and their phase transitions. Russ. J. Phys. Chem. 83, 1153–1159 (2009). https://doi.org/10.1134/S0036024409070188
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DOI: https://doi.org/10.1134/S0036024409070188