Quality Control of Tris(3,5-bis(trifluoromethyl)phenyl)phosphine. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: Tris(3,5-bis(trifluoromethyl)phenyl)phosphine, is researched, Molecular C24H9F18P, CAS is 175136-62-6, about Computational study of Rh(I)-Catalyzed Cycloaddition-Fragmentation of N-cyclopropylacrylamides.
Rh-catalyzed cycloaddition-fragmentation of N-cyclopropylacrylamides is an effective method to directly obtain substituted azocanes. In this transformation, the challenging step is insertion of CO and alkene into the more hindered proximal cyclopropane C-C bond while avoiding competitive less hindered proximal C-C activation. Given the importance of this novel strategy, we performed a d. functional theory study to clarify the catalytic mechanism. The calculations confirm that cleavage of the more hindered bond is more favorable than cleavage of the less hindered bond for Rh-catalyzed (7+1) cycloaddition of N-cyclopropylacrylamides. Comparison between Rh-catalyzed (3+1+2) and (7+1) cycloaddition shows that the coordination mode with different ligand plays a crucial role in enabling different C-C cleavage. The main factors responsible for the occurrence of β-hydride elimination rather than C-C reductive elimination are also discussed. The kinetic preference for β-hydride elimination can be attributed to the transition state of C-C reductive elimination being more distorted and forming in a much more concerted fashion than that of β-hydride elimination. Addnl., C4-H elimination is disfavored owing to weaker interaction energy compared with C7-H elimination by analyzing using the distortion/interaction model.
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Reference:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem