Theoretical Study on Reaction between O(~1D) and CF_2HCl

Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (8): 1251-1255. Previous Articles Next Articles

Original Articles

O（~1D）与CF_2HCl反应的理论研究

李明;申伟;唐典勇

西南师范大学化学系

发布日期:2003-08-15

Theoretical Study on Reaction between O(~1D) and CF_2HCl

Li Ming;Shen Wei;Tang Dianyong

Department of Chemistry, Southwest China Normal University

Published:2003-08-15

Abstract

By means of the density functional theory (DFT) and G3B3 method, the reaction between O(~1D) and CF2HCI was studied. The geometries for the reactants, the transition states and the products were completely optimized at the B3LYP/6-311 + G(d), B3LYP/6-311 + G(2df, 2pd) and G3B3 computational levels. All the transition states are verified by the vibrational analysis and the internals reaction coordinate calculations. The mechanism of the reaction is confirmed.

Key words: CF2HCl, REACTION MECHANISM, DFT, TRANSITION STATE THEORY

CLC Number:

O641

Cite this article

Li Ming;Shen Wei;Tang Dianyong. Theoretical Study on Reaction between O(~1D) and CF_2HCl[J]. Acta Chimica Sinica, 2003, 61(8): 1251-1255.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Guanglong Huang, Xiao-Song Xue. Computational Study on the Mechanism of Chen’s Reagent as Trifluoromethyl Source [J]. Acta Chimica Sinica, 2024, 82(2): 132-137.
[2]	Xinpu Fu, Xiuling Wang, Weiwei Wang, Rui Si, Chunjiang Jia. Fabrication and Mechanism Study of Clustered Au/CeO₂ Catalyst for the CO Oxidation Reaction^★ [J]. Acta Chimica Sinica, 2023, 81(8): 874-883.
[3]	Guoqing Cui, Yiyang Hu, Yingjie Lou, Mingxia Zhou, Yuming Li, Yajun Wang, Guiyuan Jiang, Chunming Xu. Research Progress on the Design, Preparation and Properties of Catalysts for CO₂ Hydrogenation to Alcohols [J]. Acta Chimica Sinica, 2023, 81(8): 1081-1100.
[4]	Jie Yang, Lin Ling, Yuxue Li, Long Lu. Density Functional Theory Study on Thermal Decomposition Mechanisms of Ammonium Perchlorate [J]. Acta Chimica Sinica, 2023, 81(4): 328-337.
[5]	Juan Wang, Huamin Xiao, Ding Xie, Yuanru Guo, Qingjiang Pan. Density Functional Theory Study of Structures of Copper-doped and Graphitic Carbon Nitride-combined Zinc Oxides and Their Boosted Nitrogen Dioxide-sensing Performance [J]. Acta Chimica Sinica, 2023, 81(11): 1493-1499.
[6]	Luocong Wang, Zhewei Li, Caiwei Yue, Peihuan Zhang, Ming Lei, Min Pu. Theoretical Study on the Isomerization Mechanism of Azobenzene Derivatives under Electric Field [J]. Acta Chimica Sinica, 2022, 80(6): 781-787.
[7]	Wenchao Bi, Linfeng Zhang, Jian Chen, Ruixue Tian, Hao Huang, Man Yao. Lithiation Mechanism and Performance of Monoclinic ZnP₂ Anode Materials [J]. Acta Chimica Sinica, 2022, 80(6): 756-764.
[8]	Siming Yang, Airong Liu, Jing Liu, Zhaoli Liu, Weixian Zhang. Advance of Sulfidated Nanoscale Zero-Valent Iron: Synthesis, Properties and Environmental Application [J]. Acta Chimica Sinica, 2022, 80(11): 1536-1554.
[9]	Kun Xiong, Jiayao Chen, Na Yang, Shangkun Jiang, Li Li, Zidong Wei. Theoretical Research on Catalytic Performance of TMN_xC_y Catalyst for Nitrogen Reduction in Actual Water Solvent [J]. Acta Chimica Sinica, 2021, 79(9): 1138-1145.
[10]	Yilong Hua, Donghan Li, Tianhang Gu, Wei Wang, Ruofan Li, Jianping Yang, Wei-xian Zhang. Enrichment of Uranium from Aqueous Solutions with Nanoscale Zero-valent Iron: Surface Chemistry and Application Prospect [J]. Acta Chimica Sinica, 2021, 79(8): 1008-1022.
[11]	Danqi Zhang, Yingbo Shao, Hanliang Zheng, Biying Zhou, Xiao-Song Xue. Mechanistic Study on the Bidentate Nitrogen-Ligated Iodine(V) Reagent Promoted Oxidative Dearomatization of Phenols [J]. Acta Chimica Sinica, 2021, 79(11): 1394-1400.
[12]	Huang Rongyi, Shen Qiong, Zhang Chao, Zhang Shaoyong, Xu Heng. Studies on the Mechanism of the Transition Metal-Catalyzed Reaction of Organonitrile with Sodium Azide [J]. Acta Chimica Sinica, 2020, 78(6): 565-571.
[13]	Li Zhewei, Wang Qianyue, Pu Min, Yang Zuoyin, Lei Ming. Theoretical Study on Nitrogenous Heterocyclic Assisted Aldimine Condensation [J]. Acta Chimica Sinica, 2020, 78(5): 437-443.
[14]	Zhang Qi, Liu Ao, Yu Haizhu, Fu Yao. Hydride Source in Ethers Hydrosilylation Reaction Catalyzed by Brookhart's Ir(Ⅲ) Pincer Complex [J]. Acta Chim. Sinica, 2018, 76(2): 113-120.
[15]	Li Man, Kang Huiying, Xue Xiao-Song, Cheng Jin-Pei. Computational Study of the Trifluoromethyl Radical Donor Abilities of CF₃ Sources [J]. Acta Chim. Sinica, 2018, 76(12): 988-996.

O（~1D）与CF_2HCl反应的理论研究

Theoretical Study on Reaction between O(~1D) and CF_2HCl

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments