Browsing Chemistry by Subject "Density functional calculations"
Now showing items 1-2 of 2
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RhIAr/AuIAr Transmetalation, a case of group exchange pivoting on formation of M-M bonds via oxidative insertion
(2019)By combining kinetic experiments, theoretical calculations, and microkinetic modeling, we show that Pf/Rf (C6F5/C6Cl2F3) exchange between [AuPf(AsPh3)] and trans‐[RhRf(CO)(AsPh3)2] does not occur by typical concerted Pf/Rf ... -
Rhodium complexes promoting C O bond formation in reactions with oxygen: The role of superoxo species
(2017)C−O bond formation in reactions of olefins with oxygen is a long-standing challenge in chemistry for which the very complicated −sometimes controversial− mechanistic panorama slows down the design of catalysts for oxygenations. ...