Mechanisms of Air Oxidation of Ethoxylated Surfactants - Computational Estimations of Energies and Reaction Behaviors

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

allergens • autoxidation • density functional calculations • ethoxylated surfactants • radicals

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)