Mechanistic view of Ru-catalyzed C–H bond activation and functionalization: computational advances

2018 ◽  
Vol 47 (20) ◽  
pp. 7552-7576 ◽  
Author(s):  
Chunhui Shan ◽  
Lei Zhu ◽  
Ling-Bo Qu ◽  
Ruopeng Bai ◽  
Yu Lan
Keyword(s):  
Bond Activation ◽  
Theoretical Perspective ◽  
Mechanistic Study ◽  
Bond Functionalization ◽  
Recent Advances ◽  
Mechanistic View

This review summarized recent advances in the mechanistic study of Ru-catalyzed C–H bond functionalization from a theoretical perspective.

Theoretical and experimental studies of palladium-catalyzed site-selective C(sp3)−H bond functionalization enabled by transient ligands

2017 ◽  
Author(s):  
Haibo Ge ◽  
Lei Pan ◽  
Piaoping Tang ◽  
Ke Yang ◽  
Mian Wang ◽  
...  
Keyword(s):  
Bond Activation ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Bond Functionalization ◽  
Aliphatic Ketones ◽  
Site Selectivity ◽  
Mechanistic Investigation ◽  
Palladium Catalyzed ◽  
Metal Catalyzed ◽  
Site Selective

Transition metal-catalyzed selective C–H bond functionalization enabled by transient ligands has become an extremely attractive topic due to its economical and greener characteristics. However, catalytic pathways of this reaction process on unactivated sp<sup>3</sup> carbons of reactants have not been well studied yet. Herein, detailed mechanistic investigation on Pd-catalyzed C(sp<sup>3</sup>)–H bond activation with amino acids as transient ligands has been systematically conducted. The theoretical calculations showed that higher angle distortion of C(sp2)-H bond over C(sp3)-H bond and stronger nucleophilicity of benzylic anion over its aromatic counterpart, leading to higher reactivity of corresponding C(sp<sup>3</sup>)–H bonds; the angle strain of the directing rings of key intermediates determines the site-selectivity of aliphatic ketone substrates; replacement of glycine with β-alanine as the transient ligand can decrease the angle tension of the directing rings. Synthetic experiments have confirmed that β-alanine is indeed a more efficient transient ligand for arylation of β-secondary carbons of linear aliphatic ketones than its glycine counterpart.<br><br>

scholarly journals C–H bond activation in light alkanes: a theoretical perspective

2021 ◽  
Vol 50 (7) ◽  
pp. 4299-4358
Author(s):  
Yalan Wang ◽  
Ping Hu ◽  
Jia Yang ◽  
Yi-An Zhu ◽  
De Chen
Keyword(s):  
Recent Progress ◽  
Bond Activation ◽  
Theoretical Perspective ◽  
Light Alkanes ◽  
Computational Catalysis

This review describes the recent progress in computational catalysis that has addressed the C–H bond activation of light alkanes.

C-H bond functionalization using Pd and Au supported catalysts with mechanistic insights of the active species

Synthesis ◽  
2021 ◽  
Author(s):  
Tamao Ishida ◽  
Zhenzhong Zhang ◽  
Haruno Murayama ◽  
Eiji Yamamoto ◽  
Makoto Tokunaga
Keyword(s):  
Aromatic Compounds ◽  
Reaction Mechanisms ◽  
Bond Activation ◽  
Supported Catalysts ◽  
Metal Catalysts ◽  
Active Species ◽  
Supported Metal Catalysts ◽  
Bond Functionalization ◽  
Bond Forming ◽  
Supported Metal

The C–H functionalization has been extensively studied as a direct C–C bond forming reaction with high atomic efficiency. The efforts have also been made on the reaction using supported catalysts, which are superior in terms of catalyst separation from the reaction mixture and reusability. In this review, an overview of the C–H functionalization reactions, especially for Pd and Au supported catalysts will be described. In particular, we discuss reaction mechanisms, active species, leaching, reusability, etc. 1 Introduction 2 Types of supported metal catalysts and their active species 3 Modes of C–H bond activation 4 Oxidative C–H C–H coupling of aryl compounds 5 C–H C–H coupling where one side is aromatic 6 C–H acylation of aromatic compounds and related reactions 7 Conclusion

scholarly journals Organizational Communication and Conflict Management Systems

2010 ◽  
Vol 31 (1) ◽  
pp. 125-141 ◽  
Author(s):  
Pekka Aula ◽  
Kalle Siira
Keyword(s):  
Conflict Management ◽  
Organizational Communication ◽  
Social Complexity ◽  
Theoretical Perspective ◽  
Management Systems ◽  
Dual Function ◽  
Organizational Conflict ◽  
The Novel ◽  
Management Perspective ◽  
Mechanistic View

Abstract The purpose of the present article is to examine the prevailing model of systematic organizational conflict management from an organizational communicative perspective and to suggest directions for improvement. Particularly the model of conflict management system (CMS) is examined at the macro-level from the novel theoretical perspective of social complexity augmented with an interpretive view of organizational communication. Specifically two models – the dual function of communication and the arena model – are utilized to illustrate weaknesses and points of development in traditional CMS thinking. CMS was found to represent a rather limited vision of contemporary conflict management. It is rooted in a mechanistic view of organizational communication, which, we assert, is problematic from the organizational conflict management perspective, both theoretically and practically. The differences between CMS and social complexity approaches are identified, and a fresh framework for strategic conflict management is introduced.

scholarly journals A kinetico-mechanistic study on the C–H bond activation of primary benzylamines; cooperative and solid-state cyclopalladation on dimeric complexes

2014 ◽  
Vol 43 (36) ◽  
pp. 13525 ◽  
Author(s):  
Helena Font ◽  
Mercè Font-Bardia ◽  
Kerman Gómez ◽  
Gabriel González ◽  
Jaume Granell ◽  
...  
Keyword(s):  
Solid State ◽  
Bond Activation ◽  
Mechanistic Study ◽  
Dimeric Complexes

Recent Advances in the Incorporation of CO2 for C-H and C-C bond Functionalization

2021 ◽  
Author(s):  
Sandeep Pimparkar ◽  
Aishwarya K. Dalvi ◽  
Adithyaraj Koodan ◽  
Siddhartha Maiti ◽  
Shaeel Al-Thabaiti ◽  
...  
Keyword(s):  
Organic Chemistry ◽  
Carbon Dioxide ◽  
Thermodynamic Stability ◽  
Cost Effective ◽  
Bond Functionalization ◽  
Synthetic Organic Chemistry ◽  
Recent Advances ◽  
Carbon Dioxide Co2

Carbon dioxide (CO2) has emerged as one of the exciting cost-effective, abundant, and ready-to-use C1 sources in synthetic organic chemistry. However, the thermodynamic stability, as well as the kinetic inertness,...

Turning Frustration into Bond Activation: A Theoretical Mechanistic Study on Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs

2008 ◽  
Vol 120 (13) ◽  
pp. 2469-2472 ◽  
Author(s):  
Tibor András Rokob ◽  
Andrea Hamza ◽  
András Stirling ◽  
Tibor Soós ◽  
Imre Pápai
Keyword(s):  
Bond Activation ◽  
Mechanistic Study ◽  
Frustrated Lewis Pairs ◽  
Lewis Pairs

The Role of AQ in the Regioselectivity of Strong Alkyl C–O Bond Activation Catalyzed by Pd(OAc)2: A Density Functional Theory Mechanistic Study

2021 ◽  
Author(s):  
Rui Wang ◽  
Yangqiu Liu ◽  
Qianyue Wang ◽  
Lin Zhang ◽  
Zhewei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Mechanistic Study ◽  
Functional Theory

Double C−H Bond Activation of an NHC N-Methyl Group on Triruthenium and Triosmium Carbonyl Clusters: A DFT Mechanistic Study

2008 ◽  
Vol 27 (18) ◽  
pp. 4697-4702 ◽  
Author(s):  
Javier A. Cabeza ◽  
Enrique Pérez-Carreño
Keyword(s):  
Bond Activation ◽  
Mechanistic Study ◽  
Carbonyl Clusters ◽  
Methyl Group ◽  
Triosmium Carbonyl Clusters
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