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Prediction of the Crystalline Densities of Aliphatic Nitrates by Quantum Chemistry Methods

Wang Guixiang, Xu Yimin, Xue Chuang, Ding Zhiyuan, Liu Yan, Liu Hui, Gong Xuedong

Central European Journal of Energetic Materials

2019

Vol. 16, no. 3

412--432

Crystal density is a basic and important parameter for predicting the detonation performance of explosives, and nitrate esters are a type of compound widely used in the military context. In this study, thirty-one aliphatic nitrates were investigated using the density functional theory method (B3LYP) in combination with six basis sets (3-21G, 6-31G, 6-31G*, 6-31G**, 6-311G* and 6-31+G**) and the semiempirical molecular orbital method (PM3). Based on the geometric optimizations at various theoretical levels, the molecular volumes and densities were calculated. Compared with the available experimental data, the densities calculated by various methods are all overestimated, and the errors of the PM3 and B3LYP/3-21G methods are larger than those of other methods. Considering the results and the computer resources required by the calculations, the B3LYP/6-31G* method is recommended for predicting the crystalline densities of organic nitrates using a fitting equation. The results obtained with this method are slightly better than those reported by Keshavarz and Rice. In addition, the effects of various groups (such as –ONO2, –OH, –Cl, –O–, and –CH2–) on the densities are also discussed, which is helpful for the design of new molecules in terms of practical requirements.

Investigation on the Electrochemistry and Cytotoxicity of Organic Nitrates and Nitroamines

Šarlauskas J., Krikštopaitis K., Miliukiene V., Čenas N., Anusevičius Z., Šaikunas A.

Central European Journal of Energetic Materials

2011

Vol. 8, nr 1

15-24

Laboratory scale quantities of a series of organic nitrates and nitroamines were obtained by nitration with dinitrogen pentoxide in dichloromethane medium. Twenty seven synthesized compounds were explored by voltammetry methods and their cytotoxicity for mice splenocytes was evaluated. N.N'-dinitropiperazine, DINA and hexandiol-1,6-dinitrate were determined as some of the most toxic compounds. Several compounds having non-planar cyclic, bicyclic or cage structures (IHN, TNAD, DINGU, TEX) were found as less toxic, possibly due to poorer penetration through the cell membrane.