Ionic liquid based on 6‐amino‐6‐deoxy hexopyranose cation and BF 4 ¯ , PF 6 ¯ , and ClO 4 ¯ as anions: A DFT study on the structural and electronic properties

In this study, the structural and electronic properties of a carbohydrate‐based (6‐amino‐6‐deoxy hexopyranose [ADHP]) ionic liquid were explored. The interactions among 3 anions (BF 4 ¯ , PF 6 ¯ , and ClO 4 ¯ ) and ADHP as cation were investigated at B3LYP/6‐311++G(d,p) level. Based on the calculate...

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Bibliographic Details
Published in:Journal of physical organic chemistry 2018-05, Vol.31 (5)
Main Authors: Kheirjou, Somayyeh, Fattahi, Alireza
Format: Article
Language:English
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Summary:In this study, the structural and electronic properties of a carbohydrate‐based (6‐amino‐6‐deoxy hexopyranose [ADHP]) ionic liquid were explored. The interactions among 3 anions (BF 4 ¯ , PF 6 ¯ , and ClO 4 ¯ ) and ADHP as cation were investigated at B3LYP/6‐311++G(d,p) level. Based on the calculated interaction energy, it was found that PF 6 ¯ anion has the highest interaction energy with ADHP. It was found that the hydrogen bonds play an important role in the interaction of ion pairs. The nature of hydrogen bonds in the optimized ion pars was analyzed by using natural bond orbital analysis and the quantum theory of atoms in molecules. The linear relationship between electron density at the bond critical points of hydrogen bonds and the interaction energy values was checked.
ISSN:0894-3230
1099-1395
DOI:10.1002/poc.3798