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Citation: ZHANG Zhong, XU Xuan, ZUO Xiao-Xi, LI Wei-Shan. Stabilizing Effect of Amine on SmallMolecules in Electrolyte of LithiumBatteries[J]. Acta Physico-Chimica Sinica, ;2007, 23(04): 526-530. doi: 10.3866/PKU.WHXB20070415 shu

Stabilizing Effect of Amine on SmallMolecules in Electrolyte of LithiumBatteries

1.
School of Chemistry and Environment, South China Normal University, Guangzhou 510631, P. R. China

Received Date: 21 September 2006
Available Online: 12 March 2007

Intermolecular interactions between ethylamine or ethylenediamine and H2O or HF were studied theoretically using density functional theory (DFT) at the PBE0/6-31+G(d, p) level. Natural bond orbital (NBO) analyses were employed to elucidate the hydrogen bond characteristics in these complexes. Energy decomposition analysis (EDA) method was applied to complexes of II-1, II-2, III-1, and III-2 at the PBE/TZP level. From this study, four important conclusions were drawn as follows: (1) Both HF and H2O can be stabilized by amines through N…H—F(O), F(O)…H—N or F(O)…H—C hydrogen bonds; (2) Amines have the priority to stabilize HF, because the high electronegativies of florine atom results in the intense N—H…F hydrogen bonds; (3) Stability of the ethylenediamine-associated complexes is higher than that of ethylamine-associated complexes; (4) The most stable complexes, formed by amines with HF or H2O, include F(O)—H…N and F(O)…H—C hydrogen bonds.
- Amine; Intermolecular interaction; PBE0; NBO; EDA
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