Kinetics, Mechanism and Simulation of Hydrogen Transfer Reaction of α, β-Unsaturated Aldehydes to Allylic Alcohols

Homogeneous hydrogen transfer reactions of methacrolein (MAL) and isopropanol (IPA) to methallyl alcohol (MAA) were investigated in batch reactor (Conv.89%, Select 93.1%) and tubular reactor (Conv.88.1%, Select 95%) using aluminum isopropoxide (Al(OPri)3) as catalyst. Kinetic experiments on hydrogen transfer reactions and reaction order were investigated in batch reactor and tubular reactor. Response surface methodology (RAM) was applied to optimize the optimum reaction conditions of hydrogen transfer reaction. Purification process of MAA from product mixture after hydrogen transfer reaction was simulated with Aspen Plus software, theoretical stages, reflux ratio and feed stage of distillation tower were optimized. Density Functional Theory (DFT) was used to investigate viable reaction pathway and to probe the catalytic mechanism between reactants and catalyst, including dehydrogenation, coupling and hydrogenation reaction. Microscopic mechanisms of hydrogen transfer reaction from MAA to MAL were acquired in detail and could be easily extended to other series of hydrogen transfer reaction.

Catalyst carbonylation: a hidden, but essential, step in reaction initiation

This minireview documents cases where catalyst carbonylation can be detrimental, beneficial, or even essential in the activation and lifecycle of catalysis for hydrogen transfer reactions.

Advancements in multifunctional manganese complexes for catalytic hydrogen transfer reactions

Catalytic hydrogen transfer reactions have enormous academic and industrial applications for the productions of diverse molecular scaffolds. Over the past few decades, precious late transition-metal catalysts were employed for these...

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects

We present two methods that address the computational complexities arising in hydrogen transfer reactions in enzyme active sites.

Superhydrophobic nickel/carbon core–shell nanocomposites for the hydrogen transfer reactions of nitrobenzene and N-heterocycles

In this work, catalytic hydrogen transfer as an effective, green, convenient and economical strategy is for the first time used to synthesize anilines and N-heterocyclic aromatic compounds from nitrobenzene and N-heterocycles in one step.

Oxidized graphitic carbon nitride as a sustainable metal-free catalyst for hydrogen transfer reactions under mild conditions

Sustainable hydrogen transfer reactions without the use of expensive noble metals and toxic solvents is a challenging task. In this work, a process has been developed for selective hydrogenation of carbonyl compounds to corresponding alcohols.