Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000100014 |
Resumo: | Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials. |
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Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivativesdensity functional theorymolecular mechanicsguanidine-fused bicyclic skeleton derivativesDensity functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.Sociedade Brasileira de Química2014-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000100014Química Nova v.37 n.1 2014reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422014000100014info:eu-repo/semantics/openAccessJin,XinghuiHu,BingchengJia,HuanqingLiu,ZuliangLu,Chunxueng2014-02-18T00:00:00Zoai:scielo:S0100-40422014000100014Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2014-02-18T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
title |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
spellingShingle |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives Jin,Xinghui density functional theory molecular mechanics guanidine-fused bicyclic skeleton derivatives |
title_short |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
title_full |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
title_fullStr |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
title_full_unstemmed |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
title_sort |
Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives |
author |
Jin,Xinghui |
author_facet |
Jin,Xinghui Hu,Bingcheng Jia,Huanqing Liu,Zuliang Lu,Chunxu |
author_role |
author |
author2 |
Hu,Bingcheng Jia,Huanqing Liu,Zuliang Lu,Chunxu |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Jin,Xinghui Hu,Bingcheng Jia,Huanqing Liu,Zuliang Lu,Chunxu |
dc.subject.por.fl_str_mv |
density functional theory molecular mechanics guanidine-fused bicyclic skeleton derivatives |
topic |
density functional theory molecular mechanics guanidine-fused bicyclic skeleton derivatives |
description |
Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000100014 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000100014 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422014000100014 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.37 n.1 2014 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318115488530432 |