Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

The oxidative C-H bond activation mediated by heme and nonheme enzymes and related biomimetics is one of the most interesting processes in bioinorganic and oxidative chemistry. However, the mechanisms of these reactions are still elusive and controversy due to the involvement of highly reactive meta...

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Bibliographic Details
Main Authors: Lili Yang, Xin Chen, Zexing Qu, Jiali Gao
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-09-01
Series:Frontiers in Chemistry
Subjects:
C-H activation
N-dealkylation
mechanism
MSDFT
HAT
CEPT
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00406/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00406/full

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