AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL

Detalhes bibliográficos
Autor(a) principal: Rufai, Mohammed Abubakar
Data de Publicação: 2019
Outros Autores: Adamu, Uzairu, Gideon, Shallangwa, Uba, Sani
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Revista de Engenharia Química e Química
Texto Completo: https://periodicos.ufv.br/jcec/article/view/2541
Resumo: An Insilco study was carried out on the thermochemistry, mechanism and kinetics of the Hydrogen abstraction reaction of 1,1-difluoro-2-methoxypropane (CH3CH(OCH3)CHF2) with the Bromine monoxide radical (BrO) using the Density Functional Theory (DFT) based M06-2X/6-311++G** method. The energy values were immediately improved via optimization at DFT/M06-2X/6-311++G(2df,2p) level (single-point calculations) of the reacting species involved. The Monte Carlo search on the investigating hydrofluoroether (HFE) showed nine conformers with the lowest global minimum conformer being predicted and considered for this work. The results of this study showed that the atmospheric oxidation reaction of CH3CH(OCH3)CHF2 with the BrO radical proceeded in four (4) plausible reaction routes. The  total experimental rate of 4.34*10-06 cm-3 molecule-1 sec-1 for HFE + BrO reaction was estimated with atmospheric lifetime (ALT)/global warming potential (GWP) of 1.80 years and 165.30 respectively. The 3D potential energy surfaces (PES) for the reaction was however constructed at absolute temperature of 298.15 K.
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spelling AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL11-difluoro-2-methoxypropaneDFTCFCsBrOAn Insilco study was carried out on the thermochemistry, mechanism and kinetics of the Hydrogen abstraction reaction of 1,1-difluoro-2-methoxypropane (CH3CH(OCH3)CHF2) with the Bromine monoxide radical (BrO) using the Density Functional Theory (DFT) based M06-2X/6-311++G** method. The energy values were immediately improved via optimization at DFT/M06-2X/6-311++G(2df,2p) level (single-point calculations) of the reacting species involved. The Monte Carlo search on the investigating hydrofluoroether (HFE) showed nine conformers with the lowest global minimum conformer being predicted and considered for this work. The results of this study showed that the atmospheric oxidation reaction of CH3CH(OCH3)CHF2 with the BrO radical proceeded in four (4) plausible reaction routes. The  total experimental rate of 4.34*10-06 cm-3 molecule-1 sec-1 for HFE + BrO reaction was estimated with atmospheric lifetime (ALT)/global warming potential (GWP) of 1.80 years and 165.30 respectively. The 3D potential energy surfaces (PES) for the reaction was however constructed at absolute temperature of 298.15 K.Universidade Federal de Viçosa - UFV2019-03-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/254110.18540/jcecvl5iss1pp0090-0099The Journal of Engineering and Exact Sciences; Vol. 5 No. 1 (2019); 0090-0099The Journal of Engineering and Exact Sciences; Vol. 5 Núm. 1 (2019); 0090-0099The Journal of Engineering and Exact Sciences; v. 5 n. 1 (2019); 0090-00992527-1075reponame:Revista de Engenharia Química e Químicainstname:Universidade Federal de Viçosa (UFV)instacron:UFVenghttps://periodicos.ufv.br/jcec/article/view/2541/3256Rufai, Mohammed AbubakarAdamu, UzairuGideon, ShallangwaUba, Saniinfo:eu-repo/semantics/openAccess2019-04-12T14:38:21Zoai:ojs.periodicos.ufv.br:article/2541Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/indexONGhttps://periodicos.ufv.br/jcec/oaijcec.journal@ufv.br||req2@ufv.br2446-94162446-9416opendoar:2019-04-12T14:38:21Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
title AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
spellingShingle AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
Rufai, Mohammed Abubakar
1
1-difluoro-2-methoxypropane
DFT
CFCs
BrO
title_short AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
title_full AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
title_fullStr AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
title_full_unstemmed AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
title_sort AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
author Rufai, Mohammed Abubakar
author_facet Rufai, Mohammed Abubakar
Adamu, Uzairu
Gideon, Shallangwa
Uba, Sani
author_role author
author2 Adamu, Uzairu
Gideon, Shallangwa
Uba, Sani
author2_role author
author
author
dc.contributor.author.fl_str_mv Rufai, Mohammed Abubakar
Adamu, Uzairu
Gideon, Shallangwa
Uba, Sani
dc.subject.por.fl_str_mv 1
1-difluoro-2-methoxypropane
DFT
CFCs
BrO
topic 1
1-difluoro-2-methoxypropane
DFT
CFCs
BrO
description An Insilco study was carried out on the thermochemistry, mechanism and kinetics of the Hydrogen abstraction reaction of 1,1-difluoro-2-methoxypropane (CH3CH(OCH3)CHF2) with the Bromine monoxide radical (BrO) using the Density Functional Theory (DFT) based M06-2X/6-311++G** method. The energy values were immediately improved via optimization at DFT/M06-2X/6-311++G(2df,2p) level (single-point calculations) of the reacting species involved. The Monte Carlo search on the investigating hydrofluoroether (HFE) showed nine conformers with the lowest global minimum conformer being predicted and considered for this work. The results of this study showed that the atmospheric oxidation reaction of CH3CH(OCH3)CHF2 with the BrO radical proceeded in four (4) plausible reaction routes. The  total experimental rate of 4.34*10-06 cm-3 molecule-1 sec-1 for HFE + BrO reaction was estimated with atmospheric lifetime (ALT)/global warming potential (GWP) of 1.80 years and 165.30 respectively. The 3D potential energy surfaces (PES) for the reaction was however constructed at absolute temperature of 298.15 K.
publishDate 2019
dc.date.none.fl_str_mv 2019-03-08
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://periodicos.ufv.br/jcec/article/view/2541
10.18540/jcecvl5iss1pp0090-0099
url https://periodicos.ufv.br/jcec/article/view/2541
identifier_str_mv 10.18540/jcecvl5iss1pp0090-0099
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://periodicos.ufv.br/jcec/article/view/2541/3256
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
dc.source.none.fl_str_mv The Journal of Engineering and Exact Sciences; Vol. 5 No. 1 (2019); 0090-0099
The Journal of Engineering and Exact Sciences; Vol. 5 Núm. 1 (2019); 0090-0099
The Journal of Engineering and Exact Sciences; v. 5 n. 1 (2019); 0090-0099
2527-1075
reponame:Revista de Engenharia Química e Química
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str Revista de Engenharia Química e Química
collection Revista de Engenharia Química e Química
repository.name.fl_str_mv Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv jcec.journal@ufv.br||req2@ufv.br
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