Affiliation:
1. Department of Chemistry, School of Science, Beijing Technology and Business University, Beijing 100048, China
2. Key Laboratory of Green Process and Engineering, Institute of Process Engineering (IPE), Chinese Academy of Sciences (CAS), Beijing 100190, China
Abstract
The interaction process between a series of cyclopeptide compounds cyclo(Gly)n (n=4,6,8)and monovalent ions (Li+, Na+, K+, F−, Cl−, and Br−) was studied using theoretical calculation. The mechanism of combination between the cyclo(Gly)nand ions was discussed through binding energy, Mulliken electron population, and hydrogen bond. It was found that for the same cyclopeptide the binding energy has the order of cyclo(Gly)n–Li+> cyclo(Gly)n–Na+> cyclo(Gly)n–K+and cyclo(Gly)n–F−> cyclo(Gly)n–Br−> cyclo(Gly)n–Cl−. The binding energy manifests the stable complex of cyclo(Gly)nand ions can be formed, and the different energy shows the potential use of cyclo(Gly)nas nanocarriers for metal ions or the extractant for ions separation.
Funder
National Natural Science Foundation of China
Subject
General Materials Science
Cited by
4 articles.
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