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.
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.
School of Life Science, Beijing Institute of Technology, Beijing 100081, China. shenfanfan666@163.com.
Fanfan
F
Shen
School of Material Science & Engineering, Beijing Institute of Technology, Beijing 100081, China. lv2120121236@163.com.
Penghao
P
Lv
School of Material Science & Engineering, Beijing Institute of Technology, Beijing 100081, China. sunch@bit.edu.cn.
Chenghui
C
Sun
School of Chemistry, Beijing Institute of Technology, Beijing 100081, China. zhangrubo@bit.edu.cn.
Rubo
R
Zhang
School of Material Science & Engineering, Beijing Institute of Technology, Beijing 100081, China. pangsp@bit.edu.cn.
Siping
S
Pang
D001372:Aza Compounds / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D014992:Xylenes / Q000737:chemistry*
C482139:2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaaza-isowurtzitane; D001372:Aza Compounds; D006571:Heterocyclic Compounds; D014992:Xylenes