SDS of cas: 3375-31-3. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: Palladium(II) acetate, is researched, Molecular C4H6O4Pd, CAS is 3375-31-3, about Insight into the mechanism of the arylation of arenes via norbornene relay palladation through meta- to para-selectivity. Author is Liu, Shengnan; Wang, Qiong; Huang, Fang; Wang, Wenjuan; Yang, Chong; Liu, Jianbiao; Chen, Dezhan.
A novel mechanism of the arylation of arenes via norbornene (NBE) relay palladation through meta- to para-selectivity was revealed via d. functional theory (DFT) calculations Our calculated results revealed that the reaction was initiated by a [mono-N-protected amino acid ligand (MPAA)-Pd] complex to activate at first the meta-C-H guided by the directing group (DG), and para-arylation was subsequently achieved by NBE relay palladation from meta- to para-position. Significantly, the palladium/norbornene (Pd/NBE) cooperative catalysis was catalyzed by a Pd-Ag bimetallic complex, which accounted for the exptl. fact that no yield detected without Ag. The reaction pathway through para- to meta-selectivity was also investigated, while this pathway was kinetically unfavorable. The results revealed that the initial DG guided C-H site activation was the rate-determining step and played an important role in determining site-selectivity. The primary meta-activation was favorable in energy due to the less ring strain in the cyclic nitrile-coordinated C-H transition states in the meta position. Moreover, the perfect cooperation of a remote directing template and a transient mediator NBE through the alternating association with the Pd center achieved the relay through meta- to para-position. The present results provide a reasonable insight into the para-C-H arylation by the Pd/MPAA/NBE cooperative catalysis in conjunction with a precise DG and Ag(I) additive.
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