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Structures of ionic liquids dictate the conversion and selectivity of enzymatic glycerolysis: Theoretical characterization by COSMO‐RS by Biqiang Chen; Zheng Guo; Tianwei Tan; Xuebing Xu is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract Lipase‐catalyzed glycerolysis of triolein has been examined using a group of tetraammonium‐based ionic liquids (ILs) as media, specifically with functional groups in cation part. The results demonstrated that the reaction evolution and profile specificity of respective IL system could be quantitatively associated with the structural characteristics of the IL by means of quantum chemical and COSMO‐RS calculation. Misfit interaction, Van der Waals interaction and chemical potential, etc. derived from COSMO‐RS calculation are shown to be effective measures to delineate multiple interactions of ILs and then can be used to understand the effects of ILs on reactions. The hydrophobic substituents in the cation are found to contribute to the increase of triolein solubility and enhancement of initial reaction rate; while strong polar anion and polyethoxyl and free hydroxyl groups in the cation part dictate improved product selectivity through reducing activity coefficients of monoglycerides. Integration of these structures into the same molecule constitutes a promising group of ILs that could produce over 90% monoglyceride with almost 100% triglyceride conversion, as well as bul

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Author

Biqiang Chen; Zheng Guo; Tianwei Tan; Xuebing Xu

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley - V C H Verlag GmbbH & Co.; Wiley (ISSN 0006-3592)

Published

2007

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)