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

Autor:	Yanan Gao, Baoshan Wang, Hua Hou, Ming Wang, Huanjun Xu, Hui Hu, Chaoyuan Zeng
Rok vydání:	2020
Předmět:	Range (particle radiation) chemistry.chemical_compound Hydrolysis Thionyl tetrafluoride Computational chemistry Chemistry Ab initio Molecule Sulfuryl fluoride Physical and Theoretical Chemistry Switchgear Catalysis
Zdroj:	The Journal of Physical Chemistry A. 124:5615-5620
ISSN:	1520-5215 1089-5639
DOI:	10.1021/acs.jpca.0c05069
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::51c3ec776ac885558d7a62f9917ee91e https://doi.org/10.1021/acs.jpca.0c05069 Zobrazit plný text záznamu