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.

[Synthesis and spectral characteristics of selenium-chelated methionine with hexagon].

Using methionine and anhydrous ethanol as raw material, p-toluene sulfonic acid as catalyst, and benzene as a carrying water agent, methionine ester was first synthesized. Then, selenium-chelated methionine was prepared through the reaction of methionine ester with sodium selenite by a certain proportion, settling and crystallizing at lower temperature. The xi potential of the resultant was determined by micro-electrophoresis, through which the isoelectric point was calculated. Based on the principle of isoelectric point, it was separated and purified. The spectral properties of the resultant were analyzed by infrared spectrum, utraviolet spectrum, X ray diffraction analysis and 1H-NMR, from which we got the information of the resultant structure that has a hexagon composing of sulfur atom of methionine, nitrogen of amine and central selenium ion of four-valence.