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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.
Affiliation
  • Wang M; Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, Hainan University, No. 58, Renmin Avenue, Haikou 570228, China.
  • Hou H; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China.
  • Wang B; College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China.
  • Xu H; Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, Hainan University, No. 58, Renmin Avenue, Haikou 570228, China.
  • Zeng C; Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, Hainan University, No. 58, Renmin Avenue, Haikou 570228, China.
  • Hu H; Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, Hainan University, No. 58, Renmin Avenue, Haikou 570228, China.
  • Gao Y; Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, Hainan University, No. 58, Renmin Avenue, Haikou 570228, China.
J Phys Chem A ; 124(27): 5615-5620, 2020 Jul 09.
Article in En | MEDLINE | ID: mdl-32538628
ABSTRACT
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.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem A Journal subject: QUIMICA Year: 2020 Document type: Article Affiliation country: China
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem A Journal subject: QUIMICA Year: 2020 Document type: Article Affiliation country: China