AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL
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...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Viçosa (UFV)
2019-03-01
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| Series: | The Journal of Engineering and Exact Sciences |
| Subjects: | |
| Online Access: | https://periodicos.ufv.br/ojs/jcec/article/view/2541 |
| _version_ | 1818145109763424256 |
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| author | Mohammed Abubakar Rufai Uzairu Adamu Shallangwa Gideon Sani Uba |
| author_facet | Mohammed Abubakar Rufai Uzairu Adamu Shallangwa Gideon Sani Uba |
| author_sort | Mohammed Abubakar Rufai |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-11T11:58:14Z |
| format | Article |
| id | doaj.art-2213dab6a8ab4e2cbb9be1e77129e6f6 |
| institution | Directory Open Access Journal |
| issn | 2527-1075 |
| language | English |
| last_indexed | 2024-12-11T11:58:14Z |
| publishDate | 2019-03-01 |
| publisher | Universidade Federal de Viçosa (UFV) |
| record_format | Article |
| series | The Journal of Engineering and Exact Sciences |
| spelling | doaj.art-2213dab6a8ab4e2cbb9be1e77129e6f62022-12-22T01:08:09ZengUniversidade Federal de Viçosa (UFV)The Journal of Engineering and Exact Sciences2527-10752019-03-01510090009910.18540/jcecvl5iss1pp0090-00991072AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICALMohammed Abubakar Rufai0Uzairu Adamu1Shallangwa Gideon2Sani Uba3Ahmadu Bello University, Zaria, Kaduna state.Ahmadu Bello University, Zaria, Kaduna state.Ahmadu Bello University, Zaria, Kaduna state.Ahmadu Bello University, Zaria, Kaduna state.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.https://periodicos.ufv.br/ojs/jcec/article/view/25411,1-difluoro-2-methoxypropaneDFTCFCsBrO |
| spellingShingle | Mohammed Abubakar Rufai Uzairu Adamu Shallangwa Gideon Sani Uba AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL The Journal of Engineering and Exact Sciences 1,1-difluoro-2-methoxypropane DFT CFCs BrO |
| title | 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_short | AN INSILCO STUDY OF 1,1-DIFLUORO-2-METHOXYPROPANE REACTION MECHANISM WITH THE BROMINE MONOXIDE (BrO) RADICAL |
| title_sort | insilco study of 1 1 difluoro 2 methoxypropane reaction mechanism with the bromine monoxide bro radical |
| topic | 1,1-difluoro-2-methoxypropane DFT CFCs BrO |
| url | https://periodicos.ufv.br/ojs/jcec/article/view/2541 |
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