Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle‐based explosives

Abstract

A series of coplanar compounds based on triazine ring and triazole ring are proposed for the design of new energetic materials. The molecular structure, electronic structure, stability and detonation properties of these 40 compounds have been calculated by the density functional theory method. With the participation of hydroxyl, amino and nitro groups, these nitrogen‐rich fused ring compounds have the characteristics of aromaticity and hydrogen bonding. At the same time, the standard molar heat capacity, standard molar entropy and standard molar enthalpy change trends of some representative compounds in the temperature range of 200–800 K were calculated. The detonation performance, stability and density of these coplanar compounds were compared. There are 25 compounds with high density (ρ = 1.80–1.94 g·cm−3), of which A3‐2 exhibits excellent detonation performance (ρ = 1.93 g·cm−3, D = 8.86 km·s−1, P = 36.27 GPa), it is a potential candidate for high energy density materials. These research results provide a theoretical basis for the future design and screening of new energetic materials.

The Structure of Biologically Active Functionalized Azoles: NMR Spectroscopy and Quantum Chemistry

“…The theoretical study of the stereochemical behavior of azoles in combination with experimental methods of multinuclear and multipulse NMR spectroscopy is indispensable for the understanding of the subtle structural aspects of the compounds that allow their biological activity to be predicted. In recent years, interest in fuctionalized azoles and related nitrogen-rich compounds has steadily increased, as evidenced by the large number of publications in the field of their chemical and structural studies [136][137][138][139][140][141]. Nitrogen NMR spectroscopy is an appropriate, powerful, reliable and convenient technique for the determination of the stereochemical features of nitrogen-containing heteroaromatic compounds.…”

Identifying the Molecular Properties that Drive Explosive Sensitivity in a Series of Nitrate Esters

“…To our knowledge, this is the first example of the analysis of an explosive system where the trigger linkage is held constant with systematic changes in energy release. This study is particularly timely, considering the recent interest in explosive design in numerous seemingly disparate fields of study, from the synthesis of new energetics, − the computational design of new explosives, to the machine learning-based evaluation of large historical data sets for the importance of various molecular descriptors in influencing impact sensitivity. − …”