| Literature DB >> 28129592 |
Marina A Suntsova1, Olga V Dorofeeva2.
Abstract
In the framework of the Politzer approach, the improved electrostatic potential model for estimating enthalpies of sublimation of nitrogen-rich energetic compounds is proposed on the basis of reliable experimental enthalpies of sublimation for 185 compounds. The accuracy of predicted values is estimated to be within ±20kJ/mol. The model was applied to estimate the solid phase enthalpies of formation of some tetrazole-, tetrazine-, furazan-, and furoxan-based energetic compounds.Entities:
Keywords: Electrostatic potential model; Energetic compounds; Enthalpy of formation; Enthalpy of sublimation
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Year: 2017 PMID： 28129592 DOI： 10.1016/j.jmgm.2017.01.013
Source DB: PubMed Journal: J Mol Graph Model ISSN： 1093-3263 Impact factor: 2.518