| Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity. | |
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MedLine Citation:
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PMID: 22212734 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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The heats of formation (HOFs), electronic structures, energetic properties, and thermal stabilities of a series of energetic bridged di-1,3,5-triazine derivatives with different substituents and linkages were studied using density functional theory. It was found that the groups -N(3) and -N=N- are effective structural units for improving the HOF values of the di-1,3,5-triazine derivatives. The effects of the substituents on the HOMO-LUMO gap combine with those of the bridge groups. The calculated detonation velocities and detonation pressures indicate that substituting the -ONO(2), -NF(2), or -N=N- group is very useful for enhancing the detonation performance of these derivatives. Analysis of the bond dissociation energies for several relatively weak bonds suggests that most of the derivatives have good thermal stability. On the whole, the -NH(2), -N(3), -NH-, and -CH=CH- groups are effective structural units for increasing the thermal stabilities of the derivatives. Based on detonation performance and thermal stability, nine of the compounds can be considered potential candidates for high energy density materials with reduced sensitivity. |
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Authors:
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Yong Pan; Weihua Zhu; Heming Xiao |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2012-01-03 |
Journal Detail:
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Title: Journal of molecular modeling Volume: 18 ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2012 Jul |
Date Detail:
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Created Date: 2012-06-25 Completed Date: 2012-10-22 Revised Date: 2013-03-15 |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: Germany |
Other Details:
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Languages: eng Pagination: 3125-38 Citation Subset: IM |
Affiliation:
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Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Computer Simulation Explosive Agents / chemistry* Hot Temperature Models, Chemical Nitrogen / chemistry Thermodynamics Triazines / chemistry* |
| Chemical | |
Reg. No./Substance:
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0/Explosive Agents; 0/Triazines; 7727-37-9/Nitrogen |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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