Mapping the molecular mechanism of zinc catalyzed Suzuki-Miyaura coupling reaction: a computational study.

The Suzuki-Miyaura Coupling (SMC) reaction is a powerful method for forming carbon-carbon bonds in organic synthesis. Recent advancements in SMC reactions have introduced first-row transition metal catalysts, with zinc garnering significant interest due to its cost-effective and eco-friendly nature. Despite progress in experimental protocols, the mechanistic details of zinc-catalyzed SMC reactions are limited.

Unveiling the molecular mechanism of Mn and Zn-catalyzed Ullmann-type C-O cross-coupling reactions.

A detailed theoretical study delving into the molecular mechanisms of the Ullmann-type -arylation reactions catalyzed by manganese and zinc metal ions has been investigated with the aid of the density functional theory (DFT) method. In contrast to the redox-active mechanisms proposed for classical Ullmann-type condensation reaction, a redox-neutral mechanism involving σ-bond metathesis emerged as the most appealing pathway for the investigated high-valent Mn(II) and Zn(II)-catalyzed -arylation reactions. The mechanism remains invariant with respect to the nature of the central metal, ligand, base, This unusuality in the mechanism has been dissected by considering three cases: ligand-free and ligand-assisted Mn(II)-catalyzed -arylation reaction and ligand-assisted Zn(II)-catalyzed -arylation reactions.

Mechanistic Views on First-row Earth-Abundant Transition Metal Catalyzed Ullmann-type O-Arylation Reactions.

Transition metal-catalyzed reactions have attracted much attention in synthetic organic chemistry due to their important role in the formation of C-heteroatom bonds. Ullmann coupling has risen in prominence in recent decades owing to its utilization in the synthesis of biaryl ethers found in a wide range of natural products together with biologically essential molecules, including antibiotics and major industrial polymers. In this article we provide the current understanding of the theoretical aspects of the underlying mechanism of the Ullmann-type O-arylation reaction.

A Quantum Chemical Investigation into the Molecular Mechanism of the Atmospheric Reactions of Chemi-Ions with Nitrogen and Nitrogen Oxides.

Nitrogen oxides and chemi-ions are atmospheric pollutants with considerable aeronomic interest. These toxicants can react with each other, producing various ionic species and highly reactive by-products that play a crucial role in aerosol clustering and mediate several important atmospheric reactions. Understanding the chemical reactivity of these pollutants can provide essential information for controlling their excess emission into the atmosphere.

A detailed theoretical investigation to unravel the molecular mechanism of the ligand-free copper-catalyzed Suzuki cross-coupling reaction.

The Suzuki-Miyaura coupling (SMC) represents a very efficacious method for constructing C-C bonds in organic synthesis. The ligand-free variants of SMC have been grabbing attention these days. Despite this momentousness, the mechanistic details of the ligand-free variants are scant in the literature.