The Crystal Structure and Morphology of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) p-Xylene Solvate: A Joint Experimental and Simulation Study

Molecules

Fanfan Shen²  Penghao Lv³  Chenghui Sun³  Rubo Zhang¹  Siping Pang³ 

[1] School of Chemistry, Beijing Institute of Technology, Beijing 100081, China; E-Mail:;School of Life Science, Beijing Institute of Technology, Beijing 100081, China; E-Mail:;School of Material Science & Engineering, Beijing Institute of Technology, Beijing 100081, China; E-Mail:

关键词: crystal morphology;    molecular dynamic simulation;    solvent effect;    CL-20;    p-xylene;   

DOI  :  10.3390/molecules191118574

来源: mdpi

【 摘 要 】

The crystal structure of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane (CL-20) p-xylene solvate, and the solvent effects on the crystal faces of CL-20 were studied through a combined experimental and theoretical method. The properties were analyzed by thermogravimetry-differential scanning calorimetry (TG-DSC), Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD).The growth morphology of CL-20p-xylene solvate crystal was predicted with a modified attachment energy model. The crystal structure of CL-20p-xylene solvate belonged to the Pbca space group with the unit cell parameters, a = 8.0704(12) Å, b=13.4095(20) Å, c = 33.0817(49) Å, and Z = 4, which indicated that the p-xylene solvent molecules could enter the crystal lattice of CL-20 and thus the CL-20 p-xylene solvate is formed. According to the solvent-effected attachment energy calculations, (002) and (11−1) faces should not be visible at all, while the percentage area of the (011) face could be increased from 7.81% in vacuum to 12.51% in p-xylene solution. The predicted results from the modified attachment energy model agreed very well with the observed morphology of crystals grown from p-xylene solution.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.