AI Article Synopsis
- There is currently no experimental evidence to determine whether gold-catalyzed aminoauration reactions follow the - and/or -pathway.
- A detailed mechanistic study using DFT methods was conducted to understand the selectivity in Au(I)- and Au(III)-catalyzed reactions of alkynes.
- The findings indicate that factors such as the oxidation states and geometries of gold, steric bulk, and dihedral angles influence the mechanistic pathways and turnover frequency of the reactions.
Article Abstract
There is no experimental evidence of whether such gold-catalyzed aminoauration reactions follow the - and/or -pathway, and hence, to understand the origin of the selectivity in Au(I)- and Au(III)-catalyzed reactions of alkynes, a thorough mechanistic study was performed using DFT methods. The NBO and ASM analyses provided significant information about the structure-stability-reactivity of the pathway-determining states (PDS). This study further reveals that the oxidation states and geometries of gold, the steric bulk, and the dihedral angles of the PDS direct the mechanistic pathways and control the turnover frequency.
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| http://dx.doi.org/10.1021/acs.joc.3c02356 | DOI Listing |
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