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• W2912603356 startingPage "1251" @default.
• W2912603356 abstract "Abstract The donor‐acceptor orbital interaction between the unoccupied orbital of Li + and the lone pair of oxygen atoms in the carbonyl group of Li + ‐carbonate complexes shows significant decrease on fluorination. This has been investigated through molecular orbital formalism based density functional theory. The fluorination process lowers the binding energy (reduced up to 13.8 kcal/mol), and widens the HOMO‐LUMO gap (enhanced up to 0.7 eV), which is essential for achieving electrolytes with high potential window in Li‐ion battery. Furthermore, the impact of fluorination on few critical factors has been observed, i. e. dipole moment (drastic enhancement), IR spectra (most affected C=O vibrational mode shows blue shift in the spectra) and Raman active mode (carbonyl group stretching mode doublet ( ) shifted to higher frequency) which have been probed by vibrational frequency analysis." @default.
• W2912603356 created "2019-02-21" @default.
• W2912603356 creator A5008046108 @default.
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• W2912603356 date "2019-01-25" @default.
• W2912603356 modified "2023-10-16" @default.
• W2912603356 title "Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li⁺ through an Electronic Structure Approach" @default.
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• W2912603356 doi "https://doi.org/10.1002/slct.201803372" @default.
• W2912603356 hasPublicationYear "2019" @default.
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