Theoretical investigation of the OH-initiated atmospheric degradation mechanism of CX2=CHX (X = H, F, Cl) by advanced quantum chemical and transition state theory methods

Halogenated olefins are anthropogenic compounds with many industrial applications but at the same time raising many environmental and health concerns. Gas-phase electrophilic addition of the OH radical to the olefinic C=C bond represents the primary sink for these chemicals in the atmosphere, with t...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-07, Vol.26 (29), p.19976-19991
Hauptverfasser:	Rais, Nadjib, Salta, Zoi, Tasinato, Nicola
Format:	Artikel
Sprache:	eng
Schlagworte:	Adducts Alkenes Chemical bonds Chemical compounds Chemical reactions Halogenation Industrial applications Potential energy Pressure dependence Quantum chemistry Rate constants Reaction mechanisms Temperature dependence Trichloroethylene
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