Role of Additives in Transition Metal Catalyzed C–H Bond Activation Reactions: A Computational Perspective

S Ghosh, S Shilpa, C Athira, RB Sunoj - Topics in Catalysis, 2022 - Springer
Over the years, transition metal catalyzed reactions, such as C–H activation reaction, have
brought in a paradigm shift in the practice of organic synthesis. Many complex targets could …

Development of Annulative Coupling and Aromatic Amination toward the Synthesis of Structurally New Aromatic Amines

K Murakami - Bulletin of the Chemical Society of Japan, 2023 - academic.oup.com
Aromatic amines are widely recognized as some of the most important scaffolds in various
functional molecules, such as pharmaceuticals and materials. Two reactions have been …

Palladium‐Catalyzed Stagewise Strain‐Release‐Driven C− C Activation of Bicyclo [1.1. 1] pentanyl Alcohols

S Yu, Y Ai, L Hu, G Lu, C Duan, Y Ma - Angewandte Chemie, 2022 - Wiley Online Library
A palladium‐catalyzed chemoselective coupling of readily available bicyclo [1.1. 1] pentanyl
alcohols (BCP− OH) with various halides is reported, which offers expedient approaches to …

Reactivity and Selectivity Controlling Factors in the Pd/Dialkylbiarylphosphine-Catalyzed C–C Cleavage/Cross-Coupling of an N-Fused Bicyclo α-Hydroxy-β-Lactam

LP Xu, JB Roque, R Sarpong… - Journal of the American …, 2020 - ACS Publications
Density functional theory was employed in order to elucidate the mechanism and factors that
lead to the observed regioselectivity in the dialkylbiarylphosphine (Phos)/Pd-catalyzed C–C …

Faster palladium-catalyzed arylation of simple arenes in the presence of a methylketone: beneficial effect of an a priori interfering solvent in C–H activation

V Salamanca, AC Albéniz - Organic Chemistry Frontiers, 2021 - pubs.rsc.org
The functionalization of simple arenes without coordinating directing groups is a challenge.
Besides facing the task of cleaving the sluggish C–H bond, the process is hampered by the …

Unconventional mechanism and selectivity of the Pd-catalyzed C–H bond lactonization in aromatic carboxylic acid

LP Xu, S Qian, Z Zhuang, JQ Yu, DG Musaev - Nature Communications, 2022 - nature.com
The search for more effective and highly selective C–H bond oxidation of accessible
hydrocarbons and biomolecules is a greatly attractive research mission. The elucidating of …

Palladium/Norbornene-Cocatalyzed Ortho-Amination of Aryl Iodides: A Systematic Elucidation of the Mechanisms and Roles of Cs2CO3 Base via Computational …

L Zhang, P Chen, XP Zhang, C Yang, TY Sun… - ACS …, 2023 - ACS Publications
The Catellani-type palladium/norbornene-cocatalyzed ortho-amination of aryl halides has
been widely applied. Although a Pd (0)/Pd (II)/Pd (IV) mechanism is generally adopted …

Insights into the Synergistic Interplay of Ligand and Base Effects in Palladium-Catalyzed Enantioselectivity Hydrofunctionalization of Dienes

M Zhao, H Yuan, J Zhang - Inorganic Chemistry, 2024 - ACS Publications
Transition-metal-catalyzed enantioselective C–O bond constructions via
hydrofunctionalization involving the use of O-based nucleophiles are an important topic in …

DFT Calculations Rationalize Unconventional Regioselectivity in PdII-Catalyzed Defluorinative Alkylation of gem-Difluorocyclopropanes with Hydrazones

A Feng, Y Yang, C Liu, D Zhang - The Journal of Organic …, 2024 - ACS Publications
Density functional theory (DFT) calculations have been conducted to gain insight into the
unique formation of the branched alkylation product in the PdII-catalyzed defluorinative …

DFT Investigation on Palladium-Catalyzed [2+ 2+ 1] Spiroannulation between Aryl Halides and Alkynes: Mechanism, Base Additive Role, and Solvent and Ligand …

X Tan, WJ Bai, YB Shi, L Duan… - The Journal of Physical …, 2024 - ACS Publications
Transition metal-catalyzed spiroannulations are practical strategies for constructing
spirocyclic skeletons of pharmaceutical and biological significance, yet the microscopic …