A density functional theory study on the water aggregation behaviour of fatty acid-based anionic surface active ionic liquids
نویسندگان
چکیده
The hydrogen bond interactions between methyl-imidazolium cation (MIM+) and fatty acid anions (CmHnCOO–, where m = 1–6; n-3–13) of ionic liquids are studied in both gas phase water using density functional theory. structural properties show that the presence N–H···O C–H···O bonds [MIM]+ [CmHnCOO]– (m liquids. From vibrational frequency analysis, it was found interaction red-shifted frequency. natural orbital analysis associated with large charge transfer which has higher stabilization energy (i.e. E(2) ~ 38 kcal/mol). Further, cation/anion–water cluster (H2O)1–3 molecules preferred to interact anions. In case liquid–water interaction, occupies interstitial space anion results weakening cation–anion interaction.
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ژورنال
عنوان ژورنال: Structural Chemistry
سال: 2022
ISSN: ['1572-9001', '1040-0400']
DOI: https://doi.org/10.1007/s11224-022-01910-6