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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 1
BKCSDE 26(1)
January 20, 2005 

Density Functional Studies of Ring-Opening Reactions of Li+-(ethylene carbonate) and Li+-(vinylene carbonate)
Young-Kyu Han*, Sang Uck Lee
Density functional calculation, Ring-opening reaction, Lithium-ion battery, Cyclic carbonate, Reductive decomposition
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 (CH3O.) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH3OCH2CH2OCO2Li (O2-C3 cleavage) for Li+-EC +CH3O., and CH3OCHCHOCO2Li (O2-C3 cleavage) and CH3OCO2CHCHOLi (C1-O2 cleavage) for Li+-VC +CH3O.. The opening of VC would occur at the C1-O2 side by a kinetic reason, although the opening at the O2-C3 side is more favorable thermodynamically.
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