Bond Activation | List of Frontiers open access articles

Original Research

Published on 03 Sep 2019

Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C–F Bonds: Insights From Density Functional Theory Calculations

in Theoretical and Computational Chemistry

Xiangfei Zhang
Ping Li
Binju Wang
Zexing Cao

Frontiers in Chemistry

doi 10.3389/fchem.2019.00596

3,299 views
12 citations

Original Research

Published on 20 Aug 2020

Theoretical Study on the Structural-Function Relationship of Manganese(III)-Iodosylarene Adducts

in Theoretical and Computational Chemistry

Dongru Sun
Xiaolu Chen
Lanping Gao
Yufen Zhao
Yong Wang

Frontiers in Chemistry

doi 10.3389/fchem.2020.00744

2,773 views
9 citations

Review

Published on 01 Jul 2022

Non-Palladium-Catalyzed Oxidative Coupling Reactions Using Hypervalent Iodine Reagents

in Organic Chemistry

Samata E. Shetgaonkar
Aleena Raju
Hideyasu China
Naoko Takenaga
Toshifumi Dohi
Fateh V. Singh

Frontiers in Chemistry

doi 10.3389/fchem.2022.909250

9,757 views
9 citations

Original Research

Published on 09 Aug 2021

Rhodium and Iridium Mediated C-H and O-H Bond Activation of Two Schiff Base Ligands: Synthesis, Characterization and Catalytic Properties of the Organometallic Complexes

in Catalysis and Photocatalysis

Poulami Sengupta
Rituparna Das
Papu Dhibar
Piyali Paul
Samaresh Bhattacharya

Frontiers in Chemistry

doi 10.3389/fchem.2021.696460

3,334 views
5 citations

Original Research

Published on 10 Sep 2018

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

in Theoretical and Computational Chemistry

Lili Yang
Xin Chen
Zexing Qu
Jiali Gao

Frontiers in Chemistry

doi 10.3389/fchem.2018.00406

3,245 views
7 citations

Review

Published on 08 Aug 2022

Recent progress of catalytic methane combustion over transition metal oxide catalysts

in Catalytic Reactions and Chemistry

Yuan Gao
Mingxin Jiang
Liuqingqing Yang
Zhuo Li
Fei-Xiang Tian
Yulian He

Frontiers in Chemistry

doi 10.3389/fchem.2022.959422

9,262 views
27 citations

Original Research

Published on 05 Sep 2024

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

in Theoretical and Computational Chemistry

Dongxiao Yue
Hajime Hirao

Frontiers in Chemistry

doi 10.3389/fchem.2024.1471741

1,828 views
3 citations

Articles

Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C–F Bonds: Insights From Density Functional Theory Calculations

Theoretical Study on the Structural-Function Relationship of Manganese(III)-Iodosylarene Adducts

Non-Palladium-Catalyzed Oxidative Coupling Reactions Using Hypervalent Iodine Reagents

Rhodium and Iridium Mediated C-H and O-H Bond Activation of Two Schiff Base Ligands: Synthesis, Characterization and Catalytic Properties of the Organometallic Complexes

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

Recent progress of catalytic methane combustion over transition metal oxide catalysts

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8