The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation

• DOI: 10.1021/acscatal.6b03090
• Publication Date: 2017-01-31T20:16:01Z
• Authors: Oldamur Hollóczki; Albrecht Berkessel; Julian Mars; Markus Mezger; Anton Wiebe; Siegfried R. Wald...; Barbara Kirchner
• Keywords: Moiety; Cyclooctene; Redistribution

In the present contribution, we investigated catalytically active mixtures of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and aqueous H2O2 by molecular dynamics simulations. It is clearly observable that HFIP molecule strongly binds to H2O2, which necessary for desired catalytic reaction occur. Upon addition substrate cyclooctene solution, this interaction enhanced, suggests activity increased presence hydrocarbon. We could observe microheterogeneous structure mixture, result separation hydroxyl groups, water, from fluorinated alkyl moiety in form large domains, span through areas system. The hydrocarbon, however, does not fit into either one these two microphases, it forms separate aggregates macroscopically homogeneous liquid, creating thereby a triphilic mixture. latter kinds are mostly surrounded fluorous moieties, therefore, has move polar domain be able react with cyclooctene. Accordingly, should described figuratively as phase transfer or an interfacial reaction, rather than liquid-phase process.