Electron Density and Molecular Similarity

Sukumar, N.

doi:10.1002/9781118431740.ch8

Cited by 1 publication

(1 citation statement)

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“…The relative magnitudes of the positive and negative electrostatic potentials in various regions of anionic compounds are shown in Figure . The surface is taken to be the 0.001 au (electrons per Bohr) contour of the electronic density, as proposed bySukumar regions (blue) in which the ESP is positive are electron-deficient, while regions (red) that have negative potentials are electron-rich. The higher positive surface electrostatic potential reflects the compound’s more sensitive impact sensitivity .…”

Section: Resultsmentioning

confidence: 99%

Study on the Crystal Structure and Properties of a New Crystal Form: ζ-HMX

Wang

Chen

et al. 2023

J. Phys. Chem. C

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HMX is often used in military explosives and propellants due to its superior explosive properties. There already exist five different crystal forms of HMX. This paper synthesized a new form of ζ-HMX, in which the crystal is a trigonal system, and the space group is R3̅c. The crystal density is 1.330 g cm–3, and the calculated porosity is 31.0%, which provides the possibility for adsorption inside molecules and coating of military explosives. The crystal structure was tested by an X-ray single-crystal diffractometer. The thermal analysis, infrared spectroscopy, powder X-ray diffraction (XRD), explosion performance, and safety performance were compared with the most stable-state β-HMX. The detonation velocity of ζ-HMX is 7530 m s–1, and the detonation pressure is 20.03 GPa. It has certain advantages in sensitivity, and this experimental result is in good agreement with the theoretical calculation of the crystal structure and electronic energy. This study has a certain reference value for HMX application in mixed explosives and propellants.

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Section: Resultsmentioning

confidence: 99%