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- W3044104912 endingPage "45" @default.
- W3044104912 startingPage "37" @default.
- W3044104912 abstract "Trinuclear copper(I) pyrazolate [Cu(3,5-(CF3)2Pz)]3 was employed in a mechanistic study of azide-alkyne cycloaddition (CuAAC). It was shown that the copper complex operates as a bifunctional catalytic system (copper source and Brønsted base) under mild conditions (RT and air atmosphere) at low catalyst loading (1 mol%). The rate-determining step of the reaction is the first C-N bond formation between azide and acetylene (azide migratory insertion) but not the copper(I) acetylide formation as commonly assumed. It was supported by the observed kinetic isotope effect equaling 1.1 and by DFT calculations. The reaction has a second-order dependence on the catalyst concentration implicating the two copper(I) centers participate in the metallacycle formation step from “bis-butterfly” tetranuclear complex Cu4L4(RC≡CH)2 in the rate-determining step. DFT calculations proved that the pyrazolate ligand acts as a Brønsted base and deprotonates the acetylene molecule providing successful catalysis. A plausible catalytic cycle of the reaction has constructed based on DFT calculations." @default.
- W3044104912 created "2020-07-29" @default.
- W3044104912 creator A5006079745 @default.
- W3044104912 creator A5035753116 @default.
- W3044104912 creator A5043326874 @default.
- W3044104912 creator A5046140968 @default.
- W3044104912 creator A5046678827 @default.
- W3044104912 creator A5050850896 @default.
- W3044104912 creator A5068051174 @default.
- W3044104912 creator A5068167102 @default.
- W3044104912 creator A5082300557 @default.
- W3044104912 date "2020-10-01" @default.
- W3044104912 modified "2023-10-16" @default.
- W3044104912 title "Mechanistic study in azide-alkyne cycloaddition (CuAAC) catalyzed by bifunctional trinuclear copper(I) pyrazolate complex: Shift in rate-determining step" @default.
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