Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4)

Wang Ming; Hou Hua; Wang Baoshan; Xu Huanjun; Zeng Chaoyuan; Hu Hui; Gao Yanan

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Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4)

机译：催化水分子在四氟甲基水解中的作用理论研究（SOF4）

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Sulfuryl fluoride (SO2F2) plays an important role in the operation of gas-insulated switchgear (GIS) equipment where it is widely used as the characteristic gas for discharge diagnostics. However, the formation mechanism of SO2F2 is currently unclear, and as a consequence, we have employed a range of ab initio methods to investigate the hydrolysis reaction of SOF4 that is known to afford SO2F2 in the gas phase. These results suggest that two H2O molecules are incorporated into a low energy transition state to afford an H-bond network that facilitates proton transfer during the hydrolysis of SOF4.

机译：氟基（SO2F2）在气体绝缘开关设备（GIS）设备的运行中起重要作用，其中广泛用作放电诊断的特征气体。然而，SO2F2的形成机制目前不清楚，因此我们使用了一系列AB初始方法来研究已知的SOF4的水解反应，该方法是在气相中得到SO2F2的SO 2 F 2。这些结果表明，将两个H 2 O分子掺入低能量转变状态，得到H键网络，其在SOF4的水解期间有助于质子转移。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2020年第27期|共6页
作者
Wang Ming; Hou Hua; Wang Baoshan; Xu Huanjun; Zeng Chaoyuan; Hu Hui; Gao Yanan;
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作者单位

Hainan Univ Minist Educ Adv Mat Trop Isl Resources Key Lab Haikou 570228 Hainan Peoples R China;

Wuhan Univ Coll Chem &

Mol Sci Wuhan 430072 Peoples R China;

Wuhan Univ Coll Chem &

Mol Sci Wuhan 430072 Peoples R China;

Hainan Univ Minist Educ Adv Mat Trop Isl Resources Key Lab Haikou 570228 Hainan Peoples R China;

Hainan Univ Minist Educ Adv Mat Trop Isl Resources Key Lab Haikou 570228 Hainan Peoples R China;

Hainan Univ Minist Educ Adv Mat Trop Isl Resources Key Lab Haikou 570228 Hainan Peoples R China;

Hainan Univ Minist Educ Adv Mat Trop Isl Resources Key Lab Haikou 570228 Hainan Peoples R China;

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原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4) [J] . Wang Ming, Hou Hua, Wang Baoshan, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2020,第27期

机译：催化水分子在四氟甲基水解中的作用理论研究（SOF4）
2. On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study [J] . Cristina Iuga, J. Raul Alvarez-Idaboy, Annik Vivier-Bunge Theoretical Chemistry Accounts . 2011,第2期

机译：关于单个水分子在丙酮+ OH气相反应中的可能催化作用：理论上的拟二级动力学研究
3. Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to an Antitumor Derivative by Cytochrome P450 StaP: The Catalytic Role of Water Molecules [J] . Yong Wang, Hui Chen, Masatomo Makino, Journal of the American Chemical Society . 2009,第19期

机译：细胞色素P450 StaP将铬吡咯酸转化为抗肿瘤衍生物的理论和实验研究：水分子的催化作用
4. A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach [C] . A. Endou, A. Nomura, Y. Sasakix, NSTI BioNano Conference and Trade Show . 2008

机译：激光辐照下水分子化学反应的理论研究：超加速量子化学分子动力学方法
5. Theoretical study of hydrolytic deamination by adenosine deaminase and the role of zinc in the catalytic process. [D] . Moussatova, Anastassiia. 2007

机译：腺苷脱氨酶水解脱氨的理论研究以及锌在催化过程中的作用。
6. SuFEx Chemistry of Thionyl Tetrafluoride (SOF4) with Organolithium Nucleophiles: Synthesis of Sulfonimidoyl Fluorides Sulfoximines Sulfonimidamides and Sulfonimidates [O] . Dr. Bing Gao, Dr. Suhua Li, Dr. Peng Wu, -1

机译：亚硫基四氟亚砜（SOF4）与亲核有机硫醚的SuFEx化学：磺酰亚胺基氟化合物磺胺嘧啶亚磺酰胺和亚磺酰胺的合成
7. Theoretical Study of the Reaction Mechanism and Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl4 [O] . Ignatov Stanislav, Sennikov Peter, Razuvaev A. G., 2003

机译：水团簇在siCl4气相水解反应机理及作用的理论研究
8. THE HYDROLYSIS OF THORIUM TETRAFLUORIDE BY HIGH TEMPERATURE WATER [R] . J. K. DAWSON, R. W. M. D'EYE, D. R. CRTLTON 1957

机译：高温水对四氟化钍的水解

Theoretical Study of the Role of a Catalytic Water Molecule in the Hydrolysis of Thionyl Tetrafluoride (SOF4)

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