2008
DOI: 10.1016/j.molstruc.2007.08.010
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FT-Raman spectroscopic and density functional theory studies on ion preferential solvation and ion association of lithium tetrafluoroborate in 4-methoxymethyl ethylene carbonate-based mixed solvents

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Cited by 8 publications
(10 citation statements)
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“…While pure FEC solvent only shows a single peak centered at 730 cm ‐1 , which is assigned to ring skeletal deformation of FEC molecule, [ 25 ] this peak height decreases with the emergence of a new peak centered at 745 cm −1 when increasing salt concentrations from 1 to 3 m . The peak at 745 cm −1 is attributed to a Li‐FEC coordination structure, [ 26,27 ] which suggests an incremental interaction between Li + and FEC solvent in FEC electrolytes with increasing LiTFSI concentration; and the result is consistent with our MD results (Figure S2, Supporting Information).…”
Section: Resultssupporting
confidence: 86%
“…While pure FEC solvent only shows a single peak centered at 730 cm ‐1 , which is assigned to ring skeletal deformation of FEC molecule, [ 25 ] this peak height decreases with the emergence of a new peak centered at 745 cm −1 when increasing salt concentrations from 1 to 3 m . The peak at 745 cm −1 is attributed to a Li‐FEC coordination structure, [ 26,27 ] which suggests an incremental interaction between Li + and FEC solvent in FEC electrolytes with increasing LiTFSI concentration; and the result is consistent with our MD results (Figure S2, Supporting Information).…”
Section: Resultssupporting
confidence: 86%
“…Molecular dynamics simulations and density functional theory as well as quantum chemical calculations have been employed to understand the nature of the interaction between the lithium cation and the carbonate solvent. These studies not only complement the experimental findings but have enabled the determination of thermodynamic parameters associated with such an interaction. ,, By and large, all of the studies on neat and mixed electrolytes reported thus far are mostly solvent-focused and invariably studied in the solvent-rich regime (<1.4 M). Although information on the nature of primary and secondary solvation and the determination of solvent coordination number are provided, information about the anion–solvent interaction and ion-pairing is hard to discern if the studies are restricted to low concentrations of the electrolyte.…”
Section: Introductionmentioning
confidence: 83%
“…An understanding of the nature of interaction between the lithium salt and the organic carbonate solvent is of paramount importance. Li-ion complexation in nonaqueous carbonate solvents has been examined by several techniques such as Raman, vibrational, infrared, , and molecular rotation spectroscopies . Nuclear magnetic resonance (NMR) spectroscopy , has also been used to glean valuable atomic level insights from the observed changes in the chemical shifts of 13 C and 17 O of the solvent molecule upon complexation with the lithium cation.…”
Section: Introductionmentioning
confidence: 99%
“…The majority of the data are for symmetrical univalent electrolytes, particularly alkali halides, in pure nonaqueous (Hoshina et al, 2004;Kameche et al, 2005;Wurm et al, 2005) and mixed aqueous-organic solvents. In comparison, little information was available for symmetric polyvalent (Molinou and Tsierkezos, 2001;Molinou, 2000, 2006) and unsymmetric electrolytes (K 2 SO 4 , Na 2 SO 4 , Cd(NO 3 ) 2 , CdCl 2 , CaCl 2 , Ca(NO 3 ) 2 , CoCl 2 , and Zn(NO 3 ) 2 ) in nonaqueous (e.g., Gibson et al, 2006;Pura, 2007) or mixed solvents (Fujii et al, 2006;Qiao et al, 2008). In mixed nonaqueous solvents, the study of complexation were almost limited to symmetric univalent electrolytes in binary mixtures containing PC and selected dipolar aprotic solvents such as THF (Al-Najar et al, 1992), EC (Srivastava and Samant, 1994), DMSO (Srivastava and Shankar, 1998), AN (Barthel et al, 1999), and so forth.…”
Section: Downloaded By [Northeastern University] At 07:36 27 Novembermentioning
confidence: 99%
“…In mixed nonaqueous solvents, the study of complexation were almost limited to symmetric univalent electrolytes in binary mixtures containing PC and selected dipolar aprotic solvents such as THF (Al-Najar et al, 1992), EC (Srivastava and Samant, 1994), DMSO (Srivastava and Shankar, 1998), AN (Barthel et al, 1999), and so forth. Qiao et al (2008) determined the ion association of LiBF 4 in MEC + DMC and MEC + AN, and Fujii et al (2006) measured the formation constants of cobalt chloride ion pairs (CoCl + , CoCl − 3 , CoCl 2− 4 , CoCl (2−n)+ n , n = 1-4) in DMF + NMF. In ternary solvent mixtures, such data was virtually nonexistent.…”
Section: Downloaded By [Northeastern University] At 07:36 27 Novembermentioning
confidence: 99%