A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization

Abstract

Inspired by the structures of the active site of lactate racemase and recent reported SCS nickel pincer complexes, we built a series of scorpion-like SCS nickel pincer complexes with an imidazole tail and computationally predicted their catalytic activities for the racemization of lactic acid. Density functional theory calculations reveal a proton coupled hydride transfer mechanism for the dehydrogenation of L-lactate and the formation of D-lactate with a free energy barrier as low as 25.9 kcal mol⁻¹.