Computational Study of Intramolecular Arene Palladation at a Palladium(IV) Center
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https://figshare.com/articles/dataset/Computational_Study_of_Intramolecular_Arene_Palladation_at_a_Palladium_IV_Center/2183935
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资源简介：
A computational
study of the palladation of a pendant phenyl group in the PdIV complex PdCl2(CF3)(biH)(But2bpy) to form PdCl(CF3)(bi)(But2bpy) (bi = biphenylenediyl) indicates that this reaction occurs via
an SEAr mechanism after dissociation of a chloride ion
from the Pd center. Chloride dissociation occurs trans to the Pd–C(biH) bond. This dissociation is followed by rate-limiting
isomerization of the square-pyramidal five-coordinate cation to place
the remaining chloride ligand trans to the pendant
phenyl group, with concomitant formation of a Pd-arenonium species.
The free chloride ion then assists the departure of the Cipso proton from the arenonium complex as HCl. Key
findings of this study include the occurrence of facile ligand dissociation
and isomerization at this PdIVcenter as well as the participation
of a classical SEAr mechanistic pathway in this transformation.
创建时间：
2016-02-14
