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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 scan...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270762/ https://www.ncbi.nlm.nih.gov/pubmed/25401400 http://dx.doi.org/10.3390/molecules191118574 |
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author | Shen, Fanfan Lv, Penghao Sun, Chenghui Zhang, Rubo Pang, Siping |
author_facet | Shen, Fanfan Lv, Penghao Sun, Chenghui Zhang, Rubo Pang, Siping |
author_sort | Shen, Fanfan |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6270762 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-62707622019-01-07 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 Shen, Fanfan Lv, Penghao Sun, Chenghui Zhang, Rubo Pang, Siping Molecules Article 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. MDPI 2014-11-13 /pmc/articles/PMC6270762/ /pubmed/25401400 http://dx.doi.org/10.3390/molecules191118574 Text en © 2014 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Shen, Fanfan Lv, Penghao Sun, Chenghui Zhang, Rubo Pang, Siping 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 |
title | 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 |
title_full | 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 |
title_fullStr | 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 |
title_full_unstemmed | 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 |
title_short | 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 |
title_sort | 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 |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270762/ https://www.ncbi.nlm.nih.gov/pubmed/25401400 http://dx.doi.org/10.3390/molecules191118574 |
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