DFT calculations reveal an inner-sphere C–N reductive elimination pathway for the cobalt/bisoxazolinephosphine-catalyzed allylic substitution of racemic allylic carbonates with amines.
This manuscript explores a novel outer-sphere pathway in manganese-catalyzed acceptorless dehydrogenation, offering theoretical insights into catalyst design through DFT, EDA, and ETS-NOCV analysis.
DFT studies are employed to investigate the mechanism and origins of selectivities in the Ni-catalyzed asymmetric anti-hydrometalative cyclization of alkynones.
Computational analysis of the HAT-induced expulsion of carboxylic acids from monoacylated pyranosides implicates concerted elimination through a hydrogen-bonded transition state.
The recent advances on the computational studies of the palladium-catalyzed allylic substitution reactions have been summarized, with the focus on the selectivity-determining nucleophilic attack transition state models.