Makroni Lily, Shemphang Hynniewta, Xiaofan Lv, Lingyan Wu*, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu, Asit K. Chandra*, Narcisse Tsona Tchinda* and Lin Du*,
{"title":"人为气体 CHF2OCH2CF2CHF2 (HFE-356pcf3) 的反应：气候影响和羰基中间体的形成","authors":"Makroni Lily, Shemphang Hynniewta, Xiaofan Lv, Lingyan Wu*, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu, Asit K. Chandra*, Narcisse Tsona Tchinda* and Lin Du*, ","doi":"10.1021/acsestair.3c0006410.1021/acsestair.3c00064","DOIUrl":null,"url":null,"abstract":"<p >This work presents a detailed theoretical study of the CHF<sub>2</sub>OCH<sub>2</sub>CF<sub>2</sub>CHF<sub>2</sub> + OH reaction and its atmospheric implications. Twelve conformers of CHF<sub>2</sub>OCH<sub>2</sub>CF<sub>2</sub>CHF<sub>2</sub> have been identified, and the three lowest energy conformers below 4.184 kJ mol<sup>–1</sup> were considered in this work. The rate coefficient is calculated using the DFT-based M06-2<i>X</i>/6-311++g(d,p) method combined with canonical transition state theory (CTST) and variable reaction coordinates–variational transition state theory (VRC-VTST). At 298 K, our calculated rate coefficient of 2.96 × 10<sup>–14</sup> cm<sup>3</sup> molecule<sup>–1</sup> s<sup>–1</sup> is very close to the experimental result. This work investigates the ozone formation potential (OFP) and atmospheric degradation pathways of CHF<sub>2</sub>OCH<sub>2</sub>CF<sub>2</sub>CHF<sub>2</sub>.</p>","PeriodicalId":100014,"journal":{"name":"ACS ES&T Air","volume":"1 8","pages":"755–766 755–766"},"PeriodicalIF":0.0000,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Reactions of Anthropogenic Gas CHF2OCH2CF2CHF2 (HFE-356pcf3): Climatic Influences and Formation of Carbonyl Intermediates\",\"authors\":\"Makroni Lily, Shemphang Hynniewta, Xiaofan Lv, Lingyan Wu*, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu, Asit K. Chandra*, Narcisse Tsona Tchinda* and Lin Du*, \",\"doi\":\"10.1021/acsestair.3c0006410.1021/acsestair.3c00064\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >This work presents a detailed theoretical study of the CHF<sub>2</sub>OCH<sub>2</sub>CF<sub>2</sub>CHF<sub>2</sub> + OH reaction and its atmospheric implications. Twelve conformers of CHF<sub>2</sub>OCH<sub>2</sub>CF<sub>2</sub>CHF<sub>2</sub> have been identified, and the three lowest energy conformers below 4.184 kJ mol<sup>–1</sup> were considered in this work. The rate coefficient is calculated using the DFT-based M06-2<i>X</i>/6-311++g(d,p) method combined with canonical transition state theory (CTST) and variable reaction coordinates–variational transition state theory (VRC-VTST). At 298 K, our calculated rate coefficient of 2.96 × 10<sup>–14</sup> cm<sup>3</sup> molecule<sup>–1</sup> s<sup>–1</sup> is very close to the experimental result. This work investigates the ozone formation potential (OFP) and atmospheric degradation pathways of CHF<sub>2</sub>OCH<sub>2</sub>CF<sub>2</sub>CHF<sub>2</sub>.</p>\",\"PeriodicalId\":100014,\"journal\":{\"name\":\"ACS ES&T Air\",\"volume\":\"1 8\",\"pages\":\"755–766 755–766\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-06-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS ES&T Air\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acsestair.3c00064\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS ES&T Air","FirstCategoryId":"1085","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsestair.3c00064","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Reactions of Anthropogenic Gas CHF2OCH2CF2CHF2 (HFE-356pcf3): Climatic Influences and Formation of Carbonyl Intermediates
This work presents a detailed theoretical study of the CHF2OCH2CF2CHF2 + OH reaction and its atmospheric implications. Twelve conformers of CHF2OCH2CF2CHF2 have been identified, and the three lowest energy conformers below 4.184 kJ mol–1 were considered in this work. The rate coefficient is calculated using the DFT-based M06-2X/6-311++g(d,p) method combined with canonical transition state theory (CTST) and variable reaction coordinates–variational transition state theory (VRC-VTST). At 298 K, our calculated rate coefficient of 2.96 × 10–14 cm3 molecule–1 s–1 is very close to the experimental result. This work investigates the ozone formation potential (OFP) and atmospheric degradation pathways of CHF2OCH2CF2CHF2.
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