Theoretical study of the ozonolysis of allyl acetate: Mechanism and kinetics
Structural Chemistry, ISSN: 1040-0400, Vol: 23, Issue: 1, Page: 201-208
2012
- 12Citations
- 10Captures
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Article Description
Abstract The potential energy surface (PES) and mechanism of the reaction of allyl acetate (AAC) with O are investigated by using density functional theory (DFT) and ab initio (MP2 and CCSD(T)) methods. The kinetics and main product branching ratios over the temperature range of (200-2,000 K) and at various pressures are obtained by employing multichannel Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The results show that the main products are 2-oxoethyl acetate and formaldehyde. Two channels are found for the decomposition of primary ozonides: one path is corresponding to the 2-oxoethyl acetate + CH OO formation (R1); the other channel products formaldehyde + CH C(O)OCH CHOO (R2). In the whole temperature range, R1 is calculated to be preferable and its product yield accounts for 60-77% of the total while R2 is found to contribute 20-40% to the total product yield. The overall rate constants show pressure independence and strong positive temperature dependence. © Springer Science+Business Media, LLC 2011.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84862702562&origin=inward; http://dx.doi.org/10.1007/s11224-011-9866-0; http://link.springer.com/10.1007/s11224-011-9866-0; http://link.springer.com/content/pdf/10.1007/s11224-011-9866-0; http://link.springer.com/content/pdf/10.1007/s11224-011-9866-0.pdf; http://link.springer.com/article/10.1007/s11224-011-9866-0/fulltext.html; https://dx.doi.org/10.1007/s11224-011-9866-0; https://link.springer.com/article/10.1007/s11224-011-9866-0; http://www.springerlink.com/index/10.1007/s11224-011-9866-0; http://www.springerlink.com/index/pdf/10.1007/s11224-011-9866-0
Springer Science and Business Media LLC
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