Structural Interactions within Lithium Salt Solvates: Acyclic Carbonates and Esters

被引：22

作者：

Afroz, Taliman ^{[1
]}

Seo, Daniel M. ^{[1
]}

Han, Sang-Don ^{[1
]}

Boyle, Paul D. ^{[2
]}

Henderson, Wesley A. ^{[1
,3
]}

机构：

[1] N Carolina State Univ, Dept Chem & Biomol Engn, Ion Liquids & Electrolytes Energy Technol ILEET L, Raleigh, NC 27695 USA

[2] N Carolina State Univ, Dept Chem, Xray Struct Facil, Raleigh, NC 27695 USA

[3] Pacific NW Natl Lab, Energy & Environm Directorate, Electrochem Mat & Syst Grp, Richland, WA 99352 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 13期

关键词：

ELECTROLYTE SOLVATION; LI-ION; CONFORMATIONAL-ANALYSIS; ETHYLENE CARBONATE; COMPUTATIONAL/SPECTROSCOPIC CHARACTERIZATION; MOLECULAR-MECHANICS; MIXTURES; SOLVENT; ACETATE; COORDINATION;

D O I：

10.1021/acs.jpcc.5b00309

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Solvate crystal structures serve as useful models for the molecular-level interactions within the diverse solvates present in liquid electrolytes. Although acyclic carbonate solvents are widely used for Li-ion battery electrolytes, only three solvate crystal structures with lithium salts are known for these and related solvents. The present work, therefore, reports six lithium salt solvate structures with dimethyl and diethyl carbonate, (DMC)(2):LiPF6, (DMC)(1):LiCF3SO3, (DMC)(1/4):LiBF4, (DEC)(2):LiClO4, (DEC)(1):LiClO4, and (DEC)(1):LiCF3SO3 and four with the structurally related methyl and ethyl acetate, (MA)(2):LiClO4, (MA)(1):LiBF4, (EA)(1):LiClO4, and (EA)(1):LiBF4.

引用

页码：7022 / 7027

页数：6

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