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Computational Investigation of the Role of Fluoride in Tamao Oxidations
Author(s) -
Mader Mary M.,
Norrby PerOla
Publication year - 2002
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 - 10.1002/1521-3765(20021104)8:21<5043::aid-chem5043>3.0.co;2-r
Subject(s) - fluoride , peroxide , chemistry , key (lock) , inorganic chemistry , combinatorial chemistry , computer science , organic chemistry , computer security
The Tamao oxidation of alkoxysilanes was investigated computationally to determine the role of fluoride, a key additive, in this reaction. A sequence of fluoride equilibria as well as possible transition states, mediated by basic and neutral peroxide, respectively, were examined, and a potential energy surface was calculated which was consistent with the typical synthetic methods required for the conversion of alkoxysilanes to alcohols.