Theoretical studies of the reduction of ethylene carbonate Academic Article

abstract

• A mechanism for the reduction of ethylene carbonate proposed by D. Aurbach, M.D. Levi, E. Levi and A. Schechter [J. Phys. Chem. B 101 (1997) 2195] is analyzed using quantum ab initio and classical transition state theory methods. The reduction reaction leads to open-chain anion products. The two-electron transfer reduction mechanism forming carbonate and ethylene di-carbonate radical anions is thermodynamically feasible. The first electron transfer is the rate-determining step. Further reaction of the carbonate ion with lithium ion or with another ethylene carbonate molecule yields Li2CO3 as the most probable product, with lithium ethylene di-carbonate most likely to be present at high solvent concentrations.

authors

• Balbuena, Perla

published proceedings

• Chemical Physics Letters

author list (cited authors)

• Li, T., & Balbuena, P. B.

citation count

• 70

complete list of authors

• Li, Tao||Balbuena, Perla B

publication date

• February 2000

publisher

• Elsevier  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1016/s0009-2614(99)01374-3

start page

• 421

end page

• 429

volume

• 317

issue

• 3-5

URL

• http://dx.doi.org/10.1016/s0009-2614(99)01374-3