Raman study of solvation in solutions of lithium salts in dimethyl sulfoxide, propylene carbonate and dimethyl carbonate

Gorobets, M. I.; Ataev, M. B.; Гафуров, М. М.; Kirillov, S. А.

doi:10.1016/j.molliq.2014.05.019

Cited by 23 publications

(21 citation statements)

References 59 publications

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“…In the tetramer cluster, a larger interaction is observed between (1,3) and relatively a weak interaction between the pairs (1,2), (1,4), (2,3) and (3,4). We also observe a destabilizing effect between the pair (2,4) which are separated by the stable pair (1,3). In the stable pentamer, we observed the existence of strong interactions in the pairs (1,3) and (4,6).…”

Section: Energetics' and Choice Of Functionalsmentioning

confidence: 60%

“…In the trimer cluster, we observe a large stabilization between the (1,3) dimeric pair and relatively less stability in (2,3) dimeric pair. In the tetramer cluster, a larger interaction is observed between (1,3) and relatively a weak interaction between the pairs (1,2), (1,4), (2,3) and (3,4). We also observe a destabilizing effect between the pair (2,4) which are separated by the stable pair (1,3).…”

Section: Energetics' and Choice Of Functionalsmentioning

confidence: 74%

“…Further the presence of the two apolar groups make them soluble in organic media [1]. Due to these physico-chemical properties, DMSO is a very efficient solvent for water-insoluble compounds [2]. Owing to the amphiphilic nature of DMSO and its lower activity on cell membranes they are frequently used as a solvent in biological studies and as a vehicle for drug therapy [3].…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

Venkataramanan

Suvitha

Kawazoe

2018

Journal of Molecular Liquids

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Highlights The ground state geometry of DMSO clusters prefer an ouroboros shape. σ-hole on the odd numbered clusters helps for the highly directional growth. AIM analysis shows the existence of intermolecular dihydrogen bonds. Cooperative effects help to increase the stability of the DMSO cluster. Venkataramanan Page 3 AbstractWe have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground state geometry of the DMSO clusters, prefer to exist in ouroboros shape. Pair wise interaction energy calculation show the interaction between methyl groups of adjacent DMSO molecules and a destabilization is is created by the methyl groups which are away from each other. Molecular electrostatic potential analysis shows the existence of σ-hole on the odd numbered clusters, which helps in their highly directional growth. QTAIM analysis show the existence of two intermolecular hydrogen bonds, of type SO···HC hydrogen bonds and methyl CH···HC dihydrogen bonds. The computed and Laplacian values were all positive for the intermolecular bonds, supporting the existence of noncovalent interactions. The computed ellipticity for the dihydrogen bonds have values > 2, which confirms the delocalization of electron, are mainly due to the hydrogen-hydrogen interactions of methyl groups. A plot of total hydrogen bonding energy vs the observed total local electron density shows linearity with correlation coefficient of near unity, which indicates the cooperative effects of intermolecular dihydrogen H···H bonds. Venkataramanan Page 4 Graphical Abstract 2 3 4 5

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Section: Energetics' and Choice Of Functionalsmentioning

confidence: 60%

Section: Energetics' and Choice Of Functionalsmentioning

confidence: 74%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

Venkataramanan

Suvitha

Kawazoe

2018

Journal of Molecular Liquids

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“…For the IR and Raman spectra the peaks around 2880 cm -1 and 2940 cm -1 have both been given varying assignments as CH 3 and CH 2 stretches. [75][76][77][78] In SFG spectra of long purely hydrocarbon tails and of simple alcohol molecules the peak seen around 2880 cm -1 is typically assigned to a CH 3 symmetric stretch and the peak seen around 2940 cm -1 to the Fermi resonance of the CH 3 symmetric stretch, while the CH 2 stretches occur at slightly different frequencies. [79][80][81] However, the presence of the five membered ring and the oxygen atoms are likely to shift the peaks relative to simpler hydrocarbon systems.…”

Section: Yp50f/pc Interfacementioning

confidence: 99%

SFG Study of the Potential-Dependent Adsorption of the p-Toluenesulfonate Anion at an Activated Carbon/Propylene Carbonate Interface

Humphreys

Casford

Allan³

et al. 2017

J. Phys. Chem. C

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Sum frequency generation spectroscopy has been used to characterise the potential dependent adsorption of the p-toluenesulfonate anion at the activated carbon/propylene carbonate interface of the commercial carbon YP50F. Spectra recorded from the interface between YP50F and a 1 M tetraethylammonium p-toluenesulfonate in propylene carbonate solution showed no ordered anion adsorption without an applied potential. In contrast, there is clear evidence of increasingly ordered anion adsorption with applied potential. Furthermore there is evidence of hysteresis such that the anion remains adsorbed when the applied potential was decreased back to 0 V. Significant reversal of polarity was required before the anion signal was lost. Changes to the propylene carbonate solvent peaks during the electrochemical cycle were also observed. The data indicate that the positive electrode charges either via a counter-ion adsorption mechanism or via an ion-exchange mechanism.

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“…In our recent papers [3][4][5][6][7] Journal of Spectroscopy readily available on the market as the solvents for commercial lithium-ion batteries. DMSO is a prospective solvent for lithium-oxygen batteries [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Speciation in Solutions of Lithium Salts in Dimethyl Sulfoxide, Propylene Carbonate, and Dimethyl Carbonate from Raman Data: A Minireview

Gorobets

Ataev

Гафуров

et al. 2016

Journal of Spectroscopy

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Our recent Raman studies of cation and anion solvation and ion pairing in solutions of lithium salts in dimethyl sulfoxide, propylene carbonate, and dimethyl carbonate are briefly overviewed. Special attention is paid to differences in our and existing data and concepts. As follows from our results, cation solvation numbers in solutions are low (~2) and disagree with previous measurements. This discrepancy is shown to arise from correct accounting for dimerization, hydrogen bonding, and conformation equilibria in the solvents disregarded in early studies. Another disputable question touches upon the absence of free ions in solutions of lithium salts in carbonate solvents and the statement that the charge transfer in carbonate solutions is caused by SSIPs. Direct proofs of the nature of charge carriers in the solvents studied have been obtained by means of analyses of vibrational dynamics. It has been found that collision times for free anions are short and evidence weak interactions between anions and solvent molecules. In SSIPs, collision times are an order of magnitude longer thus signifying strong interactions between anions and cations. In CIPs, collision times become shorter than in SSIPs reflecting the transformation of the structure of concentrated solutions to that of molten salts.

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Raman study of solvation in solutions of lithium salts in dimethyl sulfoxide, propylene carbonate and dimethyl carbonate

Cited by 23 publications

References 59 publications

Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

SFG Study of the Potential-Dependent Adsorption of the p-Toluenesulfonate Anion at an Activated Carbon/Propylene Carbonate Interface

Speciation in Solutions of Lithium Salts in Dimethyl Sulfoxide, Propylene Carbonate, and Dimethyl Carbonate from Raman Data: A Minireview

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