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Characterization of organic electrolyte systems by nuclear magnetic resonance and molecular orbital simulation: Equilibrium constant and net charge distribution in solvation state by Juichi Arai; Katsunori Nishimura; Yasushi Muranaka; Yutaka Ito is a Engineering article available to read on EtoBox.

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Solvation states of single solvent electrolyte systems of ethylene carbonate (EC), propylene carbonate ( PC ), dimethyl carbonate (DMC), ehylmethyl carbonate (EMC) and diethyl carbonate (DEC) with LiPF6 were characterized by t3C-NMR solvation shift and molecular orbital (MO) simulation. Dissociation constants and solvation constants were esttmated by parameter fitting to solvation shift using a simple equilibrium model. The solvation shifts A 6 were observed not only at a lower field but also at a higher field due to change of net charge Ap in solvent molecules by Li + attachment. This particular feature of solvation shifts was demonstrated in the molecular orbital simulation as driven by the change of net charge usmg a 1 : 1 (Li + :solvent) solvation model.

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Author

Juichi Arai; Katsunori Nishimura; Yasushi Muranaka; Yutaka Ito

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0378-7753)

Published

1997

Language

EN

Field

Engineering (Physical Sciences)