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Issue 83, 2017
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A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization

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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.

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

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Publication details

The article was received on 16 Aug 2017, accepted on 22 Sep 2017 and first published on 25 Sep 2017


Article type: Communication
DOI: 10.1039/C7CC06416K
Citation: Chem. Commun., 2017,53, 11410-11413
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    A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization

    B. Qiu and X. Yang, Chem. Commun., 2017, 53, 11410
    DOI: 10.1039/C7CC06416K

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