Authors
Xiaoyi Hu, Mi Zhang, Jiale He, Hua Hou, Baoshan Wang
Published in
The journal of physical chemistry. A. Jun 25, 2026. Epub Jun 25, 2026.
Abstract
Trifluorodimethyl sulfide (CH3SCF3) has been proposed to be a potential alternative refrigerant based on various rigorous quantum chemistry calculations. It is revealed that the half F-substitution is capable of tuning the stability and reactivity of dimethyl sulfide (CH3SCH3) significantly. The strength of both S-C bonds is enhanced. The bond dissociation energies increase by 5-6 kcal/mol with respect to CH3SCH3, and decomposition temperature of CH3SCF3 is predicted to be 875 K. Meanwhile, the existence of CH3 group keeps the good reactivity of CH3SCF3 toward OH radicals in the troposphere. Complex-forming H-abstraction to produce H2O and CF3SCH2 radicals is the predominant mechanism accompanied by minor S-O association/elimination pathways. The atmospheric lifetime and radiative efficiency of CH3SCF3 is 0.2-1 years and 0.25 Wm2-ppb-1, respectively, leading to a global warming potential of 9-90 for a 100-year time horizon. The possible degradation products of CH3SCF3 in the atmosphere include both radicals, e.g., CF3SCH2OO, CF3SCH2OONO, CF3SCH2OONO2, CF3SCH2O, CF3S, and molecules, e.g., (CF3SCH2OO)2, CF3SCH2OOH, CH2O, and CH3S(O)CF3. The present computational work not only provides interesting insights into the dramatic impact of the partial fluorination on stability and reactivity of sulfides but also demonstrates that CH3SCF3 should be a viable refrigerant replacement for hydrofluorocarbons and even hydrofluoroolefins with excellent thermal stability and environmental sustainability.
PMID:
42345445
Bibliographic data and abstract were imported from PubMed on 25 Jun 2026.
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