2020
DOI: 10.1016/j.chemosphere.2019.124556
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Tropospheric degradation of 2-fluoropropene (CH3CF CH2) initiated by hydroxyl radical: Reaction mechanisms, kinetics and atmospheric implications from DFT study

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Cited by 32 publications
(13 citation statements)
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“…When this occurs, the photoexcited electrons interact with molecular oxygen (O 2 ), generating superoxide radicals (O * 2 ), while the holes interact with water molecules to generate hydroxyl radicals (OH − ) [84]. The O * 2 and OH − radicals are both species with very high oxidation coefficients [85]; therefore, when these radicals interact with the molecules of the dyes, they cause the degradation of the initial molecules generating by-products. The proposal shown in Figure 11 was made based on the literature.…”
Section: Photodegradation Mechanismmentioning
confidence: 99%
“…When this occurs, the photoexcited electrons interact with molecular oxygen (O 2 ), generating superoxide radicals (O * 2 ), while the holes interact with water molecules to generate hydroxyl radicals (OH − ) [84]. The O * 2 and OH − radicals are both species with very high oxidation coefficients [85]; therefore, when these radicals interact with the molecules of the dyes, they cause the degradation of the initial molecules generating by-products. The proposal shown in Figure 11 was made based on the literature.…”
Section: Photodegradation Mechanismmentioning
confidence: 99%
“…Acetyl fluoride (CH 3 C(O)F) and formaldehyde (HC(O)H) have been identified as products and quantified, with molar yields of (98 ± 5)% and (83 ± 6)%, respectively. This experimental study was followed by a theoretical work done by Gour et al , 13 who used the M06-2X/6-311++G(d,p) level of theory to study the reaction. They determined that the H-abstraction reaction channel would have a negligible contribution to the whole process, while both acetyl fluoride and formaldehyde would be the end products of the addition paths.…”
Section: Introductionmentioning
confidence: 99%
“…As shown in Figure 5, the ∆ G values of triplet state oxygen ( 3 O 2 ) attacking PVC chain without allyl group are 20.1 and 10.7 kJ/mol for reaction a and b, respectively; while those of 3 O 2 attacking PVC chain with allyl group are −9.66, −5.76, −20.0, and −8.21 kJ/mol for reaction c, d, e, and f, respectively, indicating that the latter reactions are spontaneous. Photooxidation can be accelerated in the presence of PBI, possibly due to reactive oxygen species (ROS) like 1 O 2 , photogenerated by PBI, and then the PVC chain can be oxidized by ROS 13,30 . The ∆ G value of the reaction between the excited PBI (PBI*) and 3 O 2 is −155.8 kJ/mol (reaction g), and the ∆ G values of PVC chain in the attacking by 1 O 2 are −145.7 and −155.2 kJ/mol for reaction h and i , respectively, confirming the accelerated photooxidation of PVC in the presence of PBI.…”
Section: Resultsmentioning
confidence: 99%