Mechanisms, challenges, and opportunities of dual Ni/photoredox‐catalyzed C(sp2)–C(sp3) cross‐couplings

M Yuan, O Gutierrez - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
The merging of photoredox and nickel catalysis has revolutionized the field of C–C cross‐
coupling. However, in comparison to the development of synthetic methods, detailed …

Quasiclassical direct dynamics trajectory simulations of organometallic reactions

DH Ess - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Homogeneous metal-mediated organometallic reactions represent a very large
and diverse reaction class. Density functional theory calculations are now routinely carried …

Controllable catalytic difluorocarbene transfer enables access to diversified fluoroalkylated arenes

XP Fu, XS Xue, XY Zhang, YL Xiao, S Zhang… - Nature Chemistry, 2019 - nature.com
Difluorocarbene has important applications in pharmaceuticals, agrochemicals and
materials, but all these applications proceed using just a few types of reaction by taking …

Trifluoromethylation of Carbonyl and Unactivated Olefin Derivatives by C(sp3)−C Bond Cleavage

F Cong, RS Mega, J Chen, CS Day… - Angewandte Chemie …, 2023 - Wiley Online Library
Herein, we report a Cu‐mediated trifluoromethylation of carbonyl‐type compounds and
unactivated olefins enabled by visible‐light irradiation via σ C (sp3)− C bond …

Established and emerging computational tools to study homogeneous catalysis—from quantum mechanics to machine learning

I Funes-Ardoiz, F Schoenebeck - Chem, 2020 - cell.com
Computational chemistry has emerged as a powerful tool to gain insight on the molecular
details of complex catalytic mechanisms—to uncover novel catalysis concepts or assist in …

Post-Transition-State Dynamic Effects in the Transmetalation of Pd(II)-F to Pd(II)-CF3

M Pu, CDT Nielsen, E Senol, T Sperger… - JACS Au, 2023 - ACS Publications
The observation of post-transition-state dynamic effects in the context of metal-based
transformation is rare. To date, there has been no reported case of a dynamic effect for the …

Facile Access to AgOCF3 and Its New Applications as a Reservoir for OCF2 for the Direct Synthesis of N−CF3, Aryl or Alkyl Carbamoyl Fluorides

A Turksoy, T Scattolin… - … A European Journal, 2020 - Wiley Online Library
The development of innovative fluorination strategies is greatly dependent also on the
availability, safety and practicability of available fluorinating reagents. We herein show a …

Beyond the traditional roles of Ag in catalysis: the transmetalating ability of organosilver (I) species in Pd-catalysed reactions

ÁL Mudarra, SM de Salinas… - Organic & Biomolecular …, 2019 - pubs.rsc.org
Silver salts are one of the most widely used additives in Pd-catalysed transformations. Apart
from acting as a halide scavenger and/or an external oxidant, over the past decade it has …

Palladium-Catalyzed Difluoromethylation of Aryl Chlorides and Bromides with TMSCF2H

DM Ferguson, CA Malapit, JR Bour… - The Journal of Organic …, 2019 - ACS Publications
Palladium-Catalyzed Difluoromethylation of Aryl Chlorides and Bromides with TMSCF2H | The
Journal of Organic Chemistry ACS ACS Publications C&EN CAS Find my institution Log In The …

Mechanistic Insights on the Challenging Trifluoromethylation of Ni(II)

M Rigoulet, S Wellig, F Schoenebeck - ACS Catalysis, 2024 - ACS Publications
While the transmetalation of Ni (II) intermediates constitutes a key elementary step, there are
limited data and insights available on the precise underlying mechanism of transmetalation …