1997
DOI: 10.1021/jp971663e
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Abstract: A detailed kinetic analysis of the complex reaction systems arising from the ozonolysis of C2H4 and (CH3)2CC(CH3)2 (TME), respectively, is carried out, using master equations and statistical rate theory. The thermochemical as well as the molecular data required are obtained from CCSD(T)/TZ2P and B3LYP/DZP calculations. It is shown that the primary ozonides are not collisionally stabilized under atmospheric conditions. In the reaction sequence for O3 + TME, the same is true for CH2C(CH3)OOH formed from (CH3)2… Show more

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Cited by 205 publications
(315 citation statements)
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“…It can be noted here, that the addition of diffuse or polarization function does not affect the energy barrier of the TS 1 A. Moreover, the activation energy of the phenanthrene ozonolysis, determined using the B3LYP/6-31G(d) method, is comparable with those reported previously for the ozonolysis reaction of ethene [46], isoprene [47,48], and butadiene [49].…”
Section: Potential Energy Surface Of the Ozonolysis Reaction Of Phenasupporting
confidence: 85%
“…It can be noted here, that the addition of diffuse or polarization function does not affect the energy barrier of the TS 1 A. Moreover, the activation energy of the phenanthrene ozonolysis, determined using the B3LYP/6-31G(d) method, is comparable with those reported previously for the ozonolysis reaction of ethene [46], isoprene [47,48], and butadiene [49].…”
Section: Potential Energy Surface Of the Ozonolysis Reaction Of Phenasupporting
confidence: 85%
“…This exothermicity is comparable with the experimental value of 45 AE 6 kcal mol À1 and other theoretical estimates (in the 43.7 ± 57.3 kcal mol À1 range). [14,23,29,72] The activation energy relative to the reactants is computed to be 5.0 kcal mol À1 at 0 K. If we take into account the prediction from ab initio results in the literature that the , [68] we can conclude that the computed activation energy should be about 5.8 kcal mol…”
Section: Resultsmentioning
confidence: 95%
“…The concerted mechanism leads to the Criegee intermediates, which have been discussed in the literature. [14,22,29] The stepwise path begins with the cleavage of the O ± O bond leading to the biradical OCH 2 CH 2 OO, which in turn decomposes into different molecular fragments. …”
mentioning
confidence: 99%
“…Again, direct measurements of the lifetimes of the stabilized intermediates have not been possible so far, and reported values span orders of magnitudes (e.g. Welz et al, 2012;Olzmann et al, 1997).…”
Section: Uncertaintiesmentioning
confidence: 99%