AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | The Journal of Engineering and Exact Sciences |
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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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:The Journal of Engineering and Exact Sciencesinstname: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/oai2527-10752527-1075opendoar:2019-04-12T14:38:21The Journal of Engineering and Exact Sciences - 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:The Journal of Engineering and Exact Sciences instname:Universidade Federal de Viçosa (UFV) instacron:UFV |
instname_str |
Universidade Federal de Viçosa (UFV) |
instacron_str |
UFV |
institution |
UFV |
reponame_str |
The Journal of Engineering and Exact Sciences |
collection |
The Journal of Engineering and Exact Sciences |
repository.name.fl_str_mv |
The Journal of Engineering and Exact Sciences - Universidade Federal de Viçosa (UFV) |
repository.mail.fl_str_mv |
|
_version_ |
1808845244358197248 |