ICCAS OpenIR  > 分子动态与稳态结构实验室
A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization
Qiu, Bing1,2; Yang, Xinzheng1,2
2017-10-25
Source PublicationCHEMICAL COMMUNICATIONS
Volume53Issue:83Pages:11410-11413
AbstractInspired 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).
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/41293
Collection分子动态与稳态结构实验室
Affiliation1.Chinese Acad Sci, Inst Chem, CAS Res Educ Ctr Excellence Mol Sci, Beijing Natl Lab Mol Sci,State Key Lab Struct Che, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Qiu, Bing,Yang, Xinzheng. A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization[J]. CHEMICAL COMMUNICATIONS,2017,53(83):11410-11413.
APA Qiu, Bing,&Yang, Xinzheng.(2017).A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization.CHEMICAL COMMUNICATIONS,53(83),11410-11413.
MLA Qiu, Bing,et al."A bio-inspired design and computational prediction of scorpion-like SCS nickel pincer complexes for lactate racemization".CHEMICAL COMMUNICATIONS 53.83(2017):11410-11413.
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