THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE

Detalhes bibliográficos
Autor(a) principal: Li,Butong
Data de Publicação: 2020
Outros Autores: Li,Lulin, Wang,Yu
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300325
Resumo: A series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-density compounds, the detonation velocity and detonation pressure are calculated by using the Kamlet-Jacobs equation. Based on the calculation both of stability and detonation characters, four nitramino-derivatives of pyrrole (D1: 2,3-trinitramino-1H-pyrrole, D2: 2,3,4-trinitramino-1H-pyrrole, D3: 2,3,5-trinitramino-1H- pyrrole and E: 2,3,4,5- tetranitramino- 1H-pyrrole) are screened out as potential high-energy-density molecules for further study.
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spelling THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLEhigh-energy-density materialsthermal stabilityKamlet-Jacobs equationdetonation charactersA series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-density compounds, the detonation velocity and detonation pressure are calculated by using the Kamlet-Jacobs equation. Based on the calculation both of stability and detonation characters, four nitramino-derivatives of pyrrole (D1: 2,3-trinitramino-1H-pyrrole, D2: 2,3,4-trinitramino-1H-pyrrole, D3: 2,3,5-trinitramino-1H- pyrrole and E: 2,3,4,5- tetranitramino- 1H-pyrrole) are screened out as potential high-energy-density molecules for further study.Sociedade Brasileira de Química2020-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300325Química Nova v.43 n.3 2020reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170496info:eu-repo/semantics/openAccessLi,ButongLi,LulinWang,Yueng2020-05-28T00:00:00Zoai:scielo:S0100-40422020000300325Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2020-05-28T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
title THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
spellingShingle THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
Li,Butong
high-energy-density materials
thermal stability
Kamlet-Jacobs equation
detonation characters
title_short THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
title_full THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
title_fullStr THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
title_full_unstemmed THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
title_sort THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE
author Li,Butong
author_facet Li,Butong
Li,Lulin
Wang,Yu
author_role author
author2 Li,Lulin
Wang,Yu
author2_role author
author
dc.contributor.author.fl_str_mv Li,Butong
Li,Lulin
Wang,Yu
dc.subject.por.fl_str_mv high-energy-density materials
thermal stability
Kamlet-Jacobs equation
detonation characters
topic high-energy-density materials
thermal stability
Kamlet-Jacobs equation
detonation characters
description A series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-density compounds, the detonation velocity and detonation pressure are calculated by using the Kamlet-Jacobs equation. Based on the calculation both of stability and detonation characters, four nitramino-derivatives of pyrrole (D1: 2,3-trinitramino-1H-pyrrole, D2: 2,3,4-trinitramino-1H-pyrrole, D3: 2,3,5-trinitramino-1H- pyrrole and E: 2,3,4,5- tetranitramino- 1H-pyrrole) are screened out as potential high-energy-density molecules for further study.
publishDate 2020
dc.date.none.fl_str_mv 2020-03-01
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=S0100-40422020000300325
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000300325
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170496
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.43 n.3 2020
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
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