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Mechanisms of Air Oxidation of Ethoxylated Surfactants—Computational Estimations of Energies and Reaction Behaviors
Author(s) -
Bäcktorp Carina,
Börje Anna,
Nilsson J. Lars G.,
Karlberg AnnTherese,
Norrby PerOla,
Nyman Gunnar
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200800545
Subject(s) - autoxidation , radical , intramolecular force , chemistry , transition state , chain reaction , fragmentation (computing) , photochemistry , reaction mechanism , computational chemistry , organic chemistry , catalysis , computer science , operating system
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.