Article ID Journal Published Year Pages File Type
5409356 Journal of Molecular Liquids 2016 30 Pages PDF
Abstract
Ab initio quantum-chemical calculations have been performed for fluorinated ethylene carbonate and fluorinated diethylcarbonate and their complexes with Li+ ion. Structures of complexes, binding energies and harmonic vibrational frequencies have been obtained in vacuum and in the PCM solvent. Calculated parameters suggest that fluorination of carbonates generally reduces strength of solvent-Li+ interactions. Frequencies of vibrational modes computed in the solvent agree well with available experimental IR data.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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