Density functional theory investigation into the interaction of deep eutectic solvents with amino acids

Mehdi Shakourian-Fard,Hamid Reza Ghenaatian,Vali Alizadeh,Ganesh Kamath,Behzad Khalili

Journal of Molecular Liquids（2021）

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摘要

•Interaction of AAs(•/+/-) with the DES is exothermic reaction and proceeds spontaneously.•The strength of interaction of amino acids with DES follows the order AAs(+) > AAs(-) > AAs(•).•Among neutral amino acids, Tryptophan has the strongest interaction with [ChCl][p-TSA].•The higher the free energy, the higher is the extraction efficiency (%) of neutral AAs(•).

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关键词

Deep eutectic solvent,Choline chloride,Amino acid,Noncovalent interaction,Hydrogen bonding,DFT

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