title: Mechanisms of air oxidation of ethoxylated surfactants--computational estimations of energies and reaction behaviors.
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.
authors.affiliation: Department of Chemistry, University of Gothenburg, 412 96 Gothenburg (Sweden). carina@chem.gu.se
authors.forename: Carina
authors.initials: C
authors.lastname: Bäcktorp
authors.forename: Anna
authors.initials: A
authors.lastname: Börje
authors.forename: J Lars G
authors.initials: JL
authors.lastname: Nilsson
authors.forename: Ann-Therese
authors.initials: AT
authors.lastname: Karlberg
authors.forename: Per-Ola
authors.initials: PO
authors.lastname: Norrby
authors.forename: Gunnar
authors.initials: G
authors.lastname: Nyman
mesh_terms: D000388:Air; D000438:Alcohols / Q000737:chemistry; D003201:Computers; D005019:Ethyl Ethers / Q000737:chemistry*; D005609:Free Radicals / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D015394:Molecular Structure; D010084:Oxidation-Reduction; D010545:Peroxides / Q000737:chemistry; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D000438:Alcohols; D005019:Ethyl Ethers; D005609:Free Radicals; D010545:Peroxides; D013501:Surface-Active Agents; C049375:perhydroxyl radical; D006859:Hydrogen