Mechanisms of air oxidation of ethoxylated surfactants--computational estimations of energies and reaction behaviors |
| |
| Authors: | Bäcktorp Carina Börje Anna Nilsson J Lars G Karlberg Ann-Therese Norrby Per-Ola Nyman Gunnar |
| |
| Affiliation: | Department of Chemistry, University of Gothenburg, 412 96 Gothenburg (Sweden). carina@chem.gu.se |
| |
| Abstract: | Pathways for formation of previously observed autoxidation products of ethoxylated surfactants have been studied by DFT (B3LYP). In addition to the established radical-chain reaction, several mechanistic possibilities for intramolecular fragmentation of the intermediate radicals have been characterized concerning reaction barriers and energies of transition states. The results can rationalize the formation of previously observed autoxidation products, including several, which have been implicated as strongly allergenic. |
| |
| Keywords: | allergens autoxidation density functional calculations ethoxylated surfactants radicals |
| 本文献已被 PubMed 等数据库收录！ |
