The author of 《Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li+ through an Electronic Structure Approach》 were Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nayak, Saroj Kumar. And the article was published in ChemistrySelect in 2019. Name: Vinylene carbonate The author mentioned the following in the article:
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 MO formalism based d. 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 (νC
Vinylene carbonate(cas: 872-36-6) belongs to esters. Alkyl carbonates find applications as solvents for lithium ion battery electrolytes and the use of high quality battery grade electrolytes having extremely low water (<10 ppm) and acid (<10 ppm) contents are critical for achieving high electrochemical performance.Name: Vinylene carbonate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics