A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution

Abstract

Summary of main observation and conclusion The mechanism for the production of acetic acid from ethanol and water mixture catalyzed by iridium catalyst has been theoretically investigated. The cooperation of the iridium center and bpyO ligand is highlighted, which plays an important role in the catalytic activity. The hydrogen release from the iridium center is the rate‐determining step, with an energy barrier of 22.5 kcal/mol. The electronic structure analysis suggests electron‐donating substituents could decrease the energy barrier.

pH-Dependent transfer hydrogenation or dihydrogen release catalyzed by a [(η6-arene)RuCl(κ2-N,N-dmobpy)]+ complex: a DFT mechanistic understanding

“…In accordance with our previous computational studies, 3,19,[50][51][52][53][54][55] all calculations in this study were carried out using the DFT method with uB97X-D 56 using the Gaussian 09 program. 57 The SMD polarizable continuum model in water as the solvent was employed in the calculations.…”

Using Bases as Initiators to Isomerize Allylic Alcohols: Insights from Density Functional Theory Studies

“…In accordance with our previous computational studies, − all the DFT calculations were performed at the ωB97X-D/6-31G­(d) level using the Gaussian 09 program . The solvent effect was taken into account using the implicit solvent model based on density (SMD) polarizable continuum model in toluene .…”

A theoretical study of asymmetric ketone hydrogenation catalyzed by Mn complexes: from the catalytic mechanism to the catalyst design

“…5 Highly enantioselective catalytic systems for AH with remarkably high turnover numbers (TON), such as ruthenium(II) and iridium(III) complexes, have been successfully developed. [6][7][8][9][10] Most transition-metal catalysts for hydrogenation use precious metals. [11][12][13][14][15] Considering the environmental problems of the sustainable development of precious metal catalysts and their high costs, in practical applications of homogeneous catalysis, the development of catalysts with first-row transition metals, which are abundant resources on Earth, to replace precious metals could be an efficient strategy to realize green catalysis and atomic economy.…”