Computational studies of carboxylate-assisted C–H activation and functionalization at group 8–10 transition metal centers

DL Davies, SA Macgregor, CL McMullin - Chemical reviews, 2017 - ACS Publications
Computational studies on carboxylate-assisted C–H activation and functionalization at
group 8–10 transition metal centers are reviewed. This Review is organized by metal and …

Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods …

T Sperger, IA Sanhueza, I Kalvet… - Chemical …, 2015 - ACS Publications
The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …

Traceless Directing Group Assisted Cobalt‐Catalyzed C− H Carbonylation of Benzylamines

F Ling, C Ai, Y Lv, W Zhong - Advanced Synthesis & Catalysis, 2017 - Wiley Online Library
The first example of cobalt‐catalyzed C (sp2)− H carbonylation of benzylamines using a
traceless directing group is reported, which was successfully applied to the synthesis of N …

Kinetico-mechanistic studies on CX (X= H, F, Cl, Br, I) bond activation reactions on organoplatinum (II) complexes

M Crespo, M Martinez, SM Nabavizadeh… - Coordination Chemistry …, 2014 - Elsevier
The activation of Csingle bondX bonds in homogeneous systems is a relevant topic in
relation to important catalytic industrial processes involving organic substrates and …

Catalytic C–H activation of phenylethylamines or benzylamines and their annulation with allenes

A Rodriguez, J Albert, X Ariza, J Garcia… - The Journal of …, 2014 - ACS Publications
Tetrahydro-3-benzazepines and tetrahydroisoquinolines are synthesized in one step from
allenes and phenylethylamines or benzylamines, respectively. Mechanistically, it is …

Ru-Catalyzed Regioselective CH-Hydroarylation of Alkynes with Benzylthioethers Using Sulfur as Directing Group

P Villuendas, EP Urriolabeitia - Organic letters, 2015 - ACS Publications
Benzylthioethers react with internal alkynes in the presence of catalytic amounts of [Ru
(cymene) Cl2] 2 to give the corresponding ortho-alkenylated species, using sulfur as the …

Kinetico-Mechanistic Studies on a Reactive Organocopper (II) Complex: Cu–C Bond Homolysis versus Heterolysis

MA Gonzálvez, CM Williams, M Martínez… - Inorganic …, 2023 - ACS Publications
Organocopper (II) reagents are an unexplored frontier of copper catalysis. Despite being
proposed as reactive intermediates, an understanding of the stability and reactivity of the …

Pd-Catalyzed Directed ortho-C–H Alkenylation of Phenylalanine Derivatives

A García-Rubia, E Laga, C Cativiela… - The Journal of …, 2015 - ACS Publications
A practical Pd-catalyzed ortho-olefination of enantioenriched N-(SO2Py)-protected aryl-
alanine and norephedrine derivatives with electron-deficient alkenes has been developed …

PdIV Species Mediation in PdII-Catalyzed Direct Alkylation of Arenes with Oxiranes: A DFT Study

B Lian, L Zhang, SJ Li, LL Zhang… - The Journal of Organic …, 2018 - ACS Publications
The reaction mechanisms of Pd (OAc) 2-catalyzed dehydrogenative alkylation of 2-
phenylpyridine with oxirane were investigated using DFT calculations. The most plausible …

A detailed kinetico-mechanistic investigation on the palladium C–H bond activation in azobenzenes and their monopalladated derivatives

A Bjelopetrovic, D Barisic, Z Duvnjak, I Dzajic… - Inorganic …, 2020 - ACS Publications
Palladium C–H bond activation in azobenzenes with R1 and R2 at para positions of the
phenyl rings (R1= NMe2, R2= H (L1); R1= NMe2, R2= Cl (L2); R1= NMe2, R2= I (L3); R1 …