Home

Citation: LI Lai-Cai, ZHU Yuan-Qiang, ZHA Dong, TIAN An-Min. Theoretical Study on the Mechanism of the Reaction of CH₃CF₂O₂ with HO₂ Radical[J]. Acta Physico-Chimica Sinica, ;2005, 21(05): 490-493. doi: 10.3866/PKU.WHXB20050506 shu

Theoretical Study on the Mechanism of the Reaction of CH₃CF₂O₂ with HO₂ Radical

1.
College of Chemistry, Sichuan Normal University, Chengdu 610066; College of Chemistry, Sichuan University, Chengdu 610064

Received Date: 22 September 2004
Available Online: 15 May 2005

Density functional theory (DFT) B3LYP method was employed to study the mechanism of the reaction of CH₃CF₂O₂ radical and HO₂ radical at the 6-311G、6-311+G(d)、6-311++G(d, p) levels. The results indicate that there are two reaction pathways in this reaction. The main reaction pathway is CH₃CF₂O₂ +HO₂→IM1→TS1→CH₃CF₂OOH+O₂, the corresponding activation energy is 77.21 kJ•mol^－1, and the main products are O₂ and CH₃CF₂OOH. They are in od agreement with the experimental results. The other reaction pathway is CH₃CF₂O + HO₂→IM2→TS2→IM3→TS3→IM4 + IM5→IM4 + TS4→IM4 + OH + O₂→TS5 + OH + O₂→CH₃ + CF₂O + OH + O₂→CH₃OH + CF₂O + O₂, and the corresponding activation energy is 93.42 kJ•mol^－1. The results show that this reaction pathway can also occur, and it is in agreement with the results in literatures.
- Reaction pathway; Transition state; Activation energy; CH₃CF₂O₂
1. [1]
  Yang Xia , Kangyan Zhang , Heng Yang , Lijuan Shi , Qun Yi . Improving Photocatalytic H₂O₂ Production over iCOF/Bi₂O₃ S-Scheme Heterojunction in Pure Water via Dual Channel Pathways. Acta Physico-Chimica Sinica, 2024, 40(11): 2407012-0. doi: 10.3866/PKU.WHXB202407012
2. [2]
  Yawei Li , Siming Li , Fuhao Duan , Xuran Wang , Yangyang Zhao , Yue Zhang , Wei Guo , Junsheng Hao . 基于旋转电极双通道新方法的铁氰化钾电化学反应过程分析改进实验. University Chemistry, 2026, 41(5): 91-100. doi: 10.12461/PKU.DXHX202511082
3. [3]
  Anqi LI , Wenjing YANG , Xueming LI , Yanfong REN . Performance and mechanism of a foam Ti/FeCo-Fe₂O₃-CoFe₂O₄/SnO₂-Sb anode for synergistic activation of peroxymonosulfate toward degradation of organic pollutants. Chinese Journal of Inorganic Chemistry, 2026, 42(5): 944-958. doi: 10.11862/CJIC.20250323
4. [4]
  Lianghong Ye , Junqing Ni , Zhongyi Yan , Zhanming Zhang , Can Zhu , Mo Sun . Chemical Fuel-Driven Non-Equilibrium Color Change. University Chemistry, 2025, 40(3): 349-354. doi: 10.12461/PKU.DXHX202406109
5. [5]
  Xiuzheng Deng , Changhai Liu , Xiaotong Yan , Jingshan Fan , Qian Liang , Zhongyu Li . Carbon dots anchored NiAl-LDH@In₂O₃ hierarchical nanotubes for promoting selective CO₂ photoreduction into CH₄. Chinese Chemical Letters, 2024, 35(6): 108942-. doi: 10.1016/j.cclet.2023.108942
6. [6]
  Shiyi WANG , Chaolong CHEN , Xiangjian KONG , Lansun ZHENG , Lasheng LONG . Polynuclear lanthanide compound [Ce₄^ⅢCe₆^Ⅳ(μ₃-O)₄(μ₄-O)₄(acac)₁₄(CH₃O)₆]·2CH₃OH for the hydroboration of amides to amine. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 88-96. doi: 10.11862/CJIC.20240342
7. [7]
  Qi Wu , Changhua Wang , Yingying Li , Xintong Zhang . Enhanced photocatalytic synthesis of H₂O₂ by triplet electron transfer at g-C₃N₄@BN van der Waals heterojunction interface. Acta Physico-Chimica Sinica, 2025, 41(9): 100107-0. doi: 10.1016/j.actphy.2025.100107
8. [8]
  Yan Qi , Yueqin Yu , Weisi Guo , Yongjun Liu . 过渡金属参与的有机反应案例教学与实践探索. University Chemistry, 2025, 40(6): 111-117. doi: 10.12461/PKU.DXHX202411021
9. [9]
  Ruizhi Duan , Xiaomei Wang , Panwang Zhou , Yang Liu , Can Li . The role of hydroxyl species in the alkaline hydrogen evolution reaction over transition metal surfaces. Acta Physico-Chimica Sinica, 2025, 41(9): 100111-0. doi: 10.1016/j.actphy.2025.100111
10. [10]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-0. doi: 10.3866/PKU.WHXB202407013
11. [11]
  Lina Guo , Ruizhe Li , Chuang Sun , Xiaoli Luo , Yiqiu Shi , Hong Yuan , Shuxin Ouyang , Tierui Zhang . Effect of Interlayer Anions in Layered Double Hydroxides on the Photothermocatalytic CO₂ Methanation of Derived Ni-Al₂O₃ Catalysts. Acta Physico-Chimica Sinica, 2025, 41(1): 100002-0. doi: 10.3866/PKU.WHXB202309002
12. [12]
  Chao Liu , Huan Yu , Jiaming Li , Xi Yu , Zhuangzhi Yu , Yuxi Song , Feng Zhang , Qinfang Zhang , Zhigang Zou . 具有光热效应的多级Ti₃C₂/Bi₁₂O₁₇Br₂肖特基异质结简单合成及其太阳能驱动抗生素光降解的研究. Acta Physico-Chimica Sinica, 2025, 41(7): 100075-0. doi: 10.1016/j.actphy.2025.100075
13. [13]
  Zihan Cheng , Kai Jiang , Jun Jiang , Henggang Wang , Hengwei Lin . Achieving thermal-stimulus-responsive dynamic afterglow from carbon dots by singlet-triplet energy gap engineering through covalent fixation. Acta Physico-Chimica Sinica, 2026, 42(2): 100169-0. doi: 10.1016/j.actphy.2025.100169
14. [14]
  Jianjun LI , Mingjie REN , Lili ZHANG , Lingling ZENG , Huiling WANG , Xiangwu MENG . UV-assisted degradation of tetracycline hydrochloride by MnFe₂O₄@activated carbon activated persulfate. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1869-1880. doi: 10.11862/CJIC.20240187
15. [15]
  Dan LUO , Xingcheng LIU , Dong LI , Tong CHANG . Metal-support interaction effects on CO activation over Co_n/SiO₂ catalysts. Chinese Journal of Inorganic Chemistry, 2025, 41(11): 2337-2344. doi: 10.11862/CJIC.20250003
16. [16]
  Jiaxin Zhang , Yingzhang Shi , Zhiwen Wang , Yujie Song , Dongpeng Yan . Photosynthesis of CH4 and H2O2 from CO2 and H2O over Pd/SnNb2O6 via strong metal-support interaction. Chinese Journal of Structural Chemistry, 2026, 45(5): 100866-100866. doi: 10.1016/j.cjsc.2026.100866
17. [17]
  Ying Wang , Mingcheng Yang , Zhu Yin , Yingqi Wang , Jiajia Cheng . Transition metal-free poly(heptazine imide) photocatalyst for C-X bond construction from katritzky salts. Acta Physico-Chimica Sinica, 2026, 42(7): 100212-. doi: 10.1016/j.actphy.2025.100212
18. [18]
  Endong YANG , Haoze TIAN , Ke ZHANG , Yongbing LOU . Efficient oxygen evolution reaction of CuCo₂O₄/NiFe-layered bimetallic hydroxide core-shell nanoflower sphere arrays. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 930-940. doi: 10.11862/CJIC.20230369
19. [19]
  Yongxin LIU , Xingchen LI , Hongjia LIU , Danni LI , Tao ZHANG , Xi CHEN . Enhancement effect of Fe₃O₄ conversion to MIL-100(Fe) on activation of persulfate for degradation of antibiotic. Chinese Journal of Inorganic Chemistry, 2025, 41(12): 2503-2513. doi: 10.11862/CJIC.20250169
20. [20]
  Runhua Chen , Qiong Wu , Jingchen Luo , Xiaolong Zu , Shan Zhu , Yongfu Sun . Defective Ultrathin Two-Dimensional Materials for Photo-/Electrocatalytic CO₂ Reduction: Fundamentals and Perspectives. Acta Physico-Chimica Sinica, 2025, 41(3): 100019-0. doi: 10.3866/PKU.WHXB202308052

Get Citation

PDF

XML

Metrics

PDF Downloads(2507)
Abstract views(4152)
HTML views(133)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Theoretical Study on the Mechanism of the Reaction of CH3CF2O2 with HO2 Radical

Metrics

通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Mechanism of the Reaction of CH₃CF₂O₂ with HO₂ Radical