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High-Energy Nitramine Explosives: A Design Strategy from Linear to Cyclic to Caged Molecules
[Image: see text] After carefully analyzing the Kamlet–Jacobs (K–J) equations and the structural traits of well-known explosives, hexahydro-1,3,5-trinitro-1,3,5-triazin (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and hexanitrohexaazaisowurtizitane (CL-20), diverse nitramine explos...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645143/ https://www.ncbi.nlm.nih.gov/pubmed/31459103 http://dx.doi.org/10.1021/acsomega.8b00614 |
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author | Yang, Junqing Wang, Guixiang Gong, Xuedong Zhang, Jianguo Wang, Yan Alexander |
author_facet | Yang, Junqing Wang, Guixiang Gong, Xuedong Zhang, Jianguo Wang, Yan Alexander |
author_sort | Yang, Junqing |
collection | PubMed |
description | [Image: see text] After carefully analyzing the Kamlet–Jacobs (K–J) equations and the structural traits of well-known explosives, hexahydro-1,3,5-trinitro-1,3,5-triazin (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and hexanitrohexaazaisowurtizitane (CL-20), diverse nitramine explosives including linear (Models IAn, IBn, and ICn), cyclic (Model IIn), and caged (Models IIIAn and IIIBn) molecules were designed by incorporating various number (n) of −CH(2)NNO(2)– structural unit and studied using the B3LYP/6-31G* and B3PW91/6-31G** methods of the density functional theory. Computational results show that all of the energetic parameters, that is, density (ρ), detonation velocity (D), and detonation pressure (P), follow the order of IIIBn > IIIAn > IIn > IAn > IBn > ICn. With the increasing n, the D and P of linear nitramines eventually keep stable. This clearly indicates that elongating the chain length (e.g., polymerization) brings little or even negative benefit in boosting the explosive properties. The oxygen balance and the K–J equation parameter ϕ both have a significant influence on the detonation properties. Caged compound IIIA2 has not only comparable energetic properties but also better sensitivity and thermal stability than CL-20. |
format | Online Article Text |
id | pubmed-6645143 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-66451432019-08-27 High-Energy Nitramine Explosives: A Design Strategy from Linear to Cyclic to Caged Molecules Yang, Junqing Wang, Guixiang Gong, Xuedong Zhang, Jianguo Wang, Yan Alexander ACS Omega [Image: see text] After carefully analyzing the Kamlet–Jacobs (K–J) equations and the structural traits of well-known explosives, hexahydro-1,3,5-trinitro-1,3,5-triazin (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and hexanitrohexaazaisowurtizitane (CL-20), diverse nitramine explosives including linear (Models IAn, IBn, and ICn), cyclic (Model IIn), and caged (Models IIIAn and IIIBn) molecules were designed by incorporating various number (n) of −CH(2)NNO(2)– structural unit and studied using the B3LYP/6-31G* and B3PW91/6-31G** methods of the density functional theory. Computational results show that all of the energetic parameters, that is, density (ρ), detonation velocity (D), and detonation pressure (P), follow the order of IIIBn > IIIAn > IIn > IAn > IBn > ICn. With the increasing n, the D and P of linear nitramines eventually keep stable. This clearly indicates that elongating the chain length (e.g., polymerization) brings little or even negative benefit in boosting the explosive properties. The oxygen balance and the K–J equation parameter ϕ both have a significant influence on the detonation properties. Caged compound IIIA2 has not only comparable energetic properties but also better sensitivity and thermal stability than CL-20. American Chemical Society 2018-08-22 /pmc/articles/PMC6645143/ /pubmed/31459103 http://dx.doi.org/10.1021/acsomega.8b00614 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Yang, Junqing Wang, Guixiang Gong, Xuedong Zhang, Jianguo Wang, Yan Alexander High-Energy Nitramine Explosives: A Design Strategy from Linear to Cyclic to Caged Molecules |
title | High-Energy Nitramine Explosives: A Design Strategy
from Linear to Cyclic to Caged Molecules |
title_full | High-Energy Nitramine Explosives: A Design Strategy
from Linear to Cyclic to Caged Molecules |
title_fullStr | High-Energy Nitramine Explosives: A Design Strategy
from Linear to Cyclic to Caged Molecules |
title_full_unstemmed | High-Energy Nitramine Explosives: A Design Strategy
from Linear to Cyclic to Caged Molecules |
title_short | High-Energy Nitramine Explosives: A Design Strategy
from Linear to Cyclic to Caged Molecules |
title_sort | high-energy nitramine explosives: a design strategy
from linear to cyclic to caged molecules |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645143/ https://www.ncbi.nlm.nih.gov/pubmed/31459103 http://dx.doi.org/10.1021/acsomega.8b00614 |
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