3 years ago

Tropospheric degradation of HFE-7500[n-C3F7CF(OCH2CH3)CF(CF3)2] initiated by OH radicals and Fate of alkoxy radical [n-C3F7CF(OCH(O)CH3)CF(CF3)2]: A DFT investigation

Tropospheric degradation of HFE-7500[n-C3F7CF(OCH2CH3)CF(CF3)2] initiated by OH radicals and Fate of alkoxy radical [n-C3F7CF(OCH(O)CH3)CF(CF3)2]: A DFT investigation
Degradation of HFE-7500 [n-C3F7CF(OCH2CH3)CF(CF3)2] have been studied by OH radicals using Density functional theory (DFT) approach. We have considered two possible OH initiated H-abstraction from CH3 site and OCH2 site of titled molecule. All the stationary points of reaction channels are characterized on the potential energy surface (PES) at M06-2X/6–31+G(d,p) level of theory. It is apparent from PES that H-abstraction from OCH2 site of the titled molecule is thermodynamically and kinetically more favorable than CH3 site. The rate constants were evaluated by canonical transition state theory within the temperature range of 200 K–1000K. Estimation of atmospheric lifetime and global warming potential of the HFE-7500 has been done. Finally, the fate of the alkoxy radical has also been explored at the same level of theory.

Publisher URL: www.sciencedirect.com/science

DOI: S0022113917303822

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