Literature DB >> 26207572

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights.

Theresa Sperger1, Italo A Sanhueza1,2, Indrek Kalvet1, Franziska Schoenebeck1.   

Abstract

Year:  2015        PMID： 26207572     DOI： 10.1021/acs.chemrev.5b00163

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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1.  Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C-H Activation Reactions: An Experimental and Computational Study.

Authors:  Tiffany Piou; Fedor Romanov-Michailidis; Maria Romanova-Michaelides; Kelvin E Jackson; Natthawat Semakul; Trevor D Taggart; Brian S Newell; Christopher D Rithner; Robert S Paton; Tomislav Rovis
Journal:  J Am Chem Soc       Date:  2017-01-06       Impact factor: 15.419

2.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

3.  Mechanistic Study of an Improved Ni Precatalyst for Suzuki-Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species.

Authors:  Megan Mohadjer Beromi; Ainara Nova; David Balcells; Ann M Brasacchio; Gary W Brudvig; Louise M Guard; Nilay Hazari; David J Vinyard
Journal:  J Am Chem Soc       Date:  2017-01-10       Impact factor: 15.419

4.  Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality.

Authors:  Abhirup Patra; Jefferson E Bates; Jianwei Sun; John P Perdew
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-17       Impact factor: 11.205

5.  Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines.

Authors:  Alexey L Kaledin; Jose B Roque; Richmond Sarpong; Djamaladdin G Musaev
Journal:  Top Catal       Date:  2021-05-12       Impact factor: 2.910

6.  Elucidating the Role of the Boronic Esters in the Suzuki-Miyaura Reaction: Structural, Kinetic, and Computational Investigations.

Authors:  Andy A Thomas; Andrew F Zahrt; Connor P Delaney; Scott E Denmark
Journal:  J Am Chem Soc       Date:  2018-03-15       Impact factor: 15.419

7.  Computationally Assisted Mechanistic Investigation and Development of Pd-Catalyzed Asymmetric Suzuki-Miyaura and Negishi Cross-Coupling Reactions for Tetra-ortho-Substituted Biaryl Synthesis.

Authors:  Nitinchandra Dahyabhai Patel; Joshua D Sieber; Sergei Tcyrulnikov; Bryan J Simmons; Daniel Rivalti; Krishnaja Duvvuri; Yongda Zhang; Donghong A Gao; Keith R Fandrick; Nizar Haddad; Kendricks So Lao; Hari Prasad Reddy Mangunuru; Soumik Biswas; Bo Qu; Nelu Grinberg; Scott Pennino; Heewon Lee; Jinhua J Song; B Frank Gupton; Neil K Garg; Marisa C Kozlowski; Chris H Senanayake
Journal:  ACS Catal       Date:  2018-09-20       Impact factor: 13.084

8.  On the Nature of C(sp3)-C(sp2) Bond Formation in Nickel-Catalyzed Tertiary Radical Cross-Couplings: A Case Study of Ni/Photoredox Catalytic Cross-Coupling of Alkyl Radicals and Aryl Halides.

Authors:  Mingbin Yuan; Zhihui Song; Shorouk O Badir; Gary A Molander; Osvaldo Gutierrez
Journal:  J Am Chem Soc       Date:  2020-04-01       Impact factor: 15.419

9.  Sulfonate Versus Sulfonate: Nickel and Palladium Multimetallic Cross-Electrophile Coupling of Aryl Triflates with Aryl Tosylates.

Authors:  Kai Kang; Liangbin Huang; Daniel J Weix
Journal:  J Am Chem Soc       Date:  2020-06-08       Impact factor: 15.419

10.  Carboxylate breaks the arene C-H bond via a hydrogen-atom-transfer mechanism in electrochemical cobalt catalysis.

Authors:  Xin-Ran Chen; Shuo-Qing Zhang; Tjark H Meyer; Chun-Hui Yang; Qin-Hao Zhang; Ji-Ren Liu; Hua-Jian Xu; Fa-He Cao; Lutz Ackermann; Xin Hong
Journal:  Chem Sci       Date:  2020-05-19       Impact factor: 9.825
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