MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE
Autor(a) principal: | |
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Data de Publicação: | 2019 |
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=S0100-40422019000200181 |
Resumo: | A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene were theoretically designed. The spatial structures, infrared spectrometry, heats of formation, electronic structures, detonation properties, and thermal stabilities of these designed compounds were fully investigated by density functional theory. It is found that all the designed compounds have moderate stabilities (bond dissociation energies range from 11.3 to 99.0 kJ mol-1), high crystal densities (from 1.9589 to 2.00188 g cm-3), high positive heats of formation (from 649.6 to 1060.8 kJ mol-1) and high positive heats of detonation (from 1074.77 to 1332.06 cal g-1) which lead to the excellent detonation properties (detonation velocities range from 8.71 to 9.05 km s-1 while detonation pressures range from 35.47 to 38.55 GPa). Electronic structures such as electrostatic potentials on the surface, electronic densities, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and their energy gaps were also simulated to give a better understanding of chemical and physical properties of these compounds. All the data may shine lights on the explosive searching and synthesis. |
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MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENEmaterialsdensity functional theorydetonation propertiesthermal stabilitieselectronic structuresA series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene were theoretically designed. The spatial structures, infrared spectrometry, heats of formation, electronic structures, detonation properties, and thermal stabilities of these designed compounds were fully investigated by density functional theory. It is found that all the designed compounds have moderate stabilities (bond dissociation energies range from 11.3 to 99.0 kJ mol-1), high crystal densities (from 1.9589 to 2.00188 g cm-3), high positive heats of formation (from 649.6 to 1060.8 kJ mol-1) and high positive heats of detonation (from 1074.77 to 1332.06 cal g-1) which lead to the excellent detonation properties (detonation velocities range from 8.71 to 9.05 km s-1 while detonation pressures range from 35.47 to 38.55 GPa). Electronic structures such as electrostatic potentials on the surface, electronic densities, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and their energy gaps were also simulated to give a better understanding of chemical and physical properties of these compounds. All the data may shine lights on the explosive searching and synthesis.Sociedade Brasileira de Química2019-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019000200181Química Nova v.42 n.2 2019reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170317info:eu-repo/semantics/openAccessMenghui,XiaoXinghui,JinJianhua,ZhouBingcheng,Hueng2019-03-25T00:00:00Zoai:scielo:S0100-40422019000200181Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2019-03-25T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
title |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
spellingShingle |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE Menghui,Xiao materials density functional theory detonation properties thermal stabilities electronic structures |
title_short |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
title_full |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
title_fullStr |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
title_full_unstemmed |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
title_sort |
MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE |
author |
Menghui,Xiao |
author_facet |
Menghui,Xiao Xinghui,Jin Jianhua,Zhou Bingcheng,Hu |
author_role |
author |
author2 |
Xinghui,Jin Jianhua,Zhou Bingcheng,Hu |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Menghui,Xiao Xinghui,Jin Jianhua,Zhou Bingcheng,Hu |
dc.subject.por.fl_str_mv |
materials density functional theory detonation properties thermal stabilities electronic structures |
topic |
materials density functional theory detonation properties thermal stabilities electronic structures |
description |
A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene were theoretically designed. The spatial structures, infrared spectrometry, heats of formation, electronic structures, detonation properties, and thermal stabilities of these designed compounds were fully investigated by density functional theory. It is found that all the designed compounds have moderate stabilities (bond dissociation energies range from 11.3 to 99.0 kJ mol-1), high crystal densities (from 1.9589 to 2.00188 g cm-3), high positive heats of formation (from 649.6 to 1060.8 kJ mol-1) and high positive heats of detonation (from 1074.77 to 1332.06 cal g-1) which lead to the excellent detonation properties (detonation velocities range from 8.71 to 9.05 km s-1 while detonation pressures range from 35.47 to 38.55 GPa). Electronic structures such as electrostatic potentials on the surface, electronic densities, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and their energy gaps were also simulated to give a better understanding of chemical and physical properties of these compounds. All the data may shine lights on the explosive searching and synthesis. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-02-01 |
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=S0100-40422019000200181 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422019000200181 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170317 |
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.42 n.2 2019 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_ |
1750318119602094080 |