Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate
Bao, Y; Sun, X; Sun, X; Hu, J
| HERO ID | 1596770 |
|---|---|
| In Press | No |
| Year | 2011 |
| Title | Mechanism of OH-initiated atmospheric oxidation of diethyl phthalate |
| Authors | Bao, Y; Sun, X; Sun, X; Hu, J |
| Journal | Canadian Journal of Chemistry |
| Volume | 89 |
| Issue | 11 |
| Page Numbers | 1419-1427 |
| Abstract | Diethyl phthalate (1,2-benzenedicarboxylic acid diethyl ester, DEP) is one of a group of widely used plasticizers, which can lead to serious environmental problems. Because of manufacturing and application, DEP can be released into the atmosphere where it can undergo transport and chemical transformation. To assess the atmospheric behavior of pollutants, it is critical to know their atmospheric reactions. In this paper, the reaction mechanism and possible oxidation products for the OH-initiated atmospheric reaction of DEP were theoretically investigated by using the density functional theory (DFT) method. The geometries and frequencies of the reactants, intermediates, transition states, and products were calculated at the MPWB1K/6-31+G(d,p) level, and the energetic parameters were further refined by the MPWB1K/6-311+G(3df,2p) method. The present study shows that H abstractions from the CH(3) and CH(2) groups, as well as OH addition to the benzene ring, are energetically favorable reaction pathways for the reaction of DEP with OH radicals. Detailed degradation products are provided. |
| Doi | 10.1139/V11-128 |
| Wosid | WOS:000297025000014 |
| Url | https://www.scopus.com/inward/record.uri?eid=2-s2.0-80155134116&doi=10.1139%2fv11-128&partnerID=40&md5=900cffef260eab2cef0be876280e7b41 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Source: Web of Science WOS:000297025000014Scopus URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-80155134116&doi=10.1139%2fv11-128&partnerID=40&md5=900cffef260eab2cef0be876280e7b41 |
| Is Public | Yes |
| Language Text | English |
| Keyword | diethyl phthalate; OH radicals; atmospheric oxidation; reaction mechanism; quantum calculation; oxidation degradation |