DFT Mechanism Studies: Biomimetic 1,4-NADH Chemoselective, Co-factor Regeneration with [Cp*Rh(bpy)H]+, in Tandem with the Biocatalysis Pathways of a Core Model of the (HLADH)-Zn(II) Mediated Enzyme, in the Enantioselective Reduction of Achiral Ketones to Chiral S-Alcohols
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DOI: 10.1016/j.jorganchem.2021.121810
Abstract: Abstract Quantum Chemical (QC) calculations, utilizing Density Functional Theory (DFT), were performed to investigate the mechanistic aspects of the chemoselective catalyzed reaction of [Cp*Rh(bpy)H]+ with the biomimetic NAD+ analogues, N-benzylnicotinamide triflate, 1, and β-nicotinamide ribose-5′-methyl… read more here.
Keywords: reduction achiral; chiral alcohols; hladh; factor ... See more keywords