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http://dx.doi.org/10.5012/bkcs.2005.26.1.043

Density Functional Studies of Ring-Opening Reactions of Li+-(ethylene carbonate) and Li+-(vinylene carbonate)  

Han, Young-Kyu (Computational Chemistry Laboratory, Corporate R & D, LG Chem. Ltd.)
Lee, Sang-Uck (Computational Chemistry Laboratory, Corporate R & D, LG Chem. Ltd.)
Publication Information
Bulletin of the Korean Chemical Society / v.26, no.1, 2005 , pp. 43-46 More about this Journal
Abstract
Reaction energies were determined for reductive ring-opening reactions of Li$^+$-coordinated ethylene carbonate (EC) and vinylene carbonate (VC) by a density functional method. We have also explored the ring-opening of Li$^+$-EC and Li$^+$-VC by reaction with a nucleophile (CH$_3$O$^-$.) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH$_3$OCH$_2$CH$_2$OCO$_2$Li (O$_2$-C$_3$ cleavage) for Li$^+$-EC +CH$_3$O$^-$., and CH$_3$OCHCHOCO$_2$Li (O$_2$-C$_3$ cleavage) and CH$_3$OCO$_2$CHCHOLi (C$_1$-O$_2$ cleavage) for Li$^+$-VC +CH$_3$O$^-$.. The opening of VC would occur at the C$_1$-O$_2$ side by a kinetic reason, although the opening at the O$_2$-C$_3$ side is more favorable thermodynamically.
Keywords
Density functional calculation; Ring-opening reaction; Lithium-ion battery; Cyclic carbonate; Reductive decomposition;
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