The energy parameters of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane polymorphs and their phase transitions View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2009-01

AUTHORS

N. I. Golovina, A. N. Utenyshev, K. V. Bozhenko, N. V. Chukanov, V. V. Zakharov, B. L. Korsounskii

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. More... »

PAGES

1153-1159

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0036024409070188

DOI

http://dx.doi.org/10.1134/s0036024409070188

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1043957342


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