The significant expenditures for organic synthesis of high‐energy materials necessitate an a priori evaluation of prospects for physical‐chemical parameters. The most important of these parameters is the heat of formation characterizing this or the other compound suggested for synthesis.
This study describes and analyzes the most well‐known and widely used schemes and methods for evaluating and predicting the energy capacity of high‐energetic materials. The accuracy of calculations is evaluated for different schemes; the limits of their applicability are determined.
This article presents some theoretical and experimental methods for estimating parameters of impact sensitivity. Possible relationships between the structures of compounds and the parameters characterizing the sensitivity of explosives to mechanical impact are analyzed.
The analysis of “Quantitative Structure‐Property Relationship”(QSPR), concerning the heat of formation in the condensed state, is performed for non‐aromatic polynitrocompounds. The QSPR approach and our original computer program “EMMA”(Efficient Modelling of Molecular Activity) are used. This approach is based on the construction of optimal linear regression models involving physical‐chemical, topological, informational, and substructural indices; it can be used as an alternative to traditional additive schemes for evaluating physical‐chemical characteristics of energetic materials. On the basis of the QSPR method, the “structure‐heat of formation (ΔH°f)” relationship is revealed for a data base of non‐aromatic polynitrocompounds, and ΔH°f is predicted for some hypothetic substances.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.