Reactions of Anthropogenic Gas CHF2OCH2CF2CHF2 (HFE-356pcf3): Climatic Influences and Formation of Carbonyl Intermediates

ACS ES&T Air Pub Date : 2024-06-12 DOI:10.1021/acsestair.3c0006410.1021/acsestair.3c00064

Makroni Lily, Shemphang Hynniewta, Xiaofan Lv, Lingyan Wu*, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu, Asit K. Chandra*, Narcisse Tsona Tchinda* and Lin Du*,

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Abstract

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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人为气体 CHF2OCH2CF2CHF2 (HFE-356pcf3) 的反应：气候影响和羰基中间体的形成

本研究对 CHF2OCH2CF2CHF2 + OH 反应及其对大气的影响进行了详细的理论研究。已确定 CHF2OCH2CF2CHF2 的 12 种构象，本研究考虑了低于 4.184 kJ mol-1 的三种最低能量构象。速率系数的计算采用了基于 DFT 的 M06-2X/6-311++g(d,p) 方法，并结合了典型转变态理论（CTST）和可变反应坐标-可变转变态理论（VRC-VTST）。在 298 K 时，我们计算出的速率系数为 2.96 × 10-14 cm3 molecule-1 s-1，与实验结果非常接近。这项工作研究了 CHF2OCH2CF2CHF2 的臭氧形成潜力（OFP）和大气降解途径。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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