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Quantum-chemical study of ion association in electrolyte systems containing LiAsF6. / Popov, Sergey e.; Nikiforov, Anatoliy E.; Bushkova, Olga V. et al.
In: Journal of Physical Chemistry A, Vol. 108, No. 46, 01.11.2004, p. 10280-10287.

Research output: Contribution to journal › Article › peer-review

Harvard

Popov, SE, Nikiforov, AE, Bushkova, OV & Zhukovsky, VM 2004, 'Quantum-chemical study of ion association in electrolyte systems containing LiAsF6', Journal of Physical Chemistry A, vol. 108, no. 46, pp. 10280-10287. https://doi.org/10.1021/jp049646u

APA

Popov, S. E., Nikiforov, A. E., Bushkova, O. V., & Zhukovsky, V. M. (2004). Quantum-chemical study of ion association in electrolyte systems containing LiAsF6. Journal of Physical Chemistry A, 108(46), 10280-10287. https://doi.org/10.1021/jp049646u

Vancouver

Popov SE, Nikiforov AE, Bushkova OV, Zhukovsky VM. Quantum-chemical study of ion association in electrolyte systems containing LiAsF6. Journal of Physical Chemistry A. 2004 Nov 1;108(46):10280-10287. doi: 10.1021/jp049646u

Author

Popov, Sergey e. ; Nikiforov, Anatoliy E. ; Bushkova, Olga V. et al. / Quantum-chemical study of ion association in electrolyte systems containing LiAsF6. In: Journal of Physical Chemistry A. 2004 ; Vol. 108, No. 46. pp. 10280-10287.

BibTeX

@article{20cfb1f10a634ecab6c85d58f27c77a6,
title = "Quantum-chemical study of ion association in electrolyte systems containing LiAsF6",
abstract = "The possibility that ion clusters of different species are formed during dissolution of LiAsF6 in a low- or high-molecular-weight solvent has been studied. The Hessian matrix of clusters has been calculated by the numerical and analytical differentiation of their full energy in the MO LCAO approximation using the Roothaan - Hartree - Fock method and the PC GAMESS software package. It was found that stable ion clusters are represented by ion pairs Li+[AsF6]- with the bi- or tridentate coordination of the cation relative to the octahedral anion, triple ions [AsF6]-Li+[AsF6]- and Li+[AsF6]-Li+ with the bi- or tridentate coordination, ion dimers {Li+[AsF6] -}2 with the bidentate coordination, and also ion trimers {Li+[AsF6]-}3 and ion tetramers {Li+[AsF6]-}4 shaped as symmetric ring structures with the unidentate coordination. The frequencies and intensities of IR absorption bands of different species of ion clusters in the gaseous phase and nonaqueous solutions (acetone, ethanol, nitromethane, and tetrahydrofurane) have been calculated. This presents a basis for identification of ion particles during IR spectroscopic measurements in electrolyte solutions containing LiAsF6.",
author = "Popov, {Sergey e.} and Nikiforov, {Anatoliy E.} and Bushkova, {Olga V.} and Zhukovsky, {Vladimir M.}",
year = "2004",
month = nov,
day = "1",
doi = "10.1021/jp049646u",
language = "English",
volume = "108",
pages = "10280--10287",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "46",

}

RIS

TY - JOUR

T1 - Quantum-chemical study of ion association in electrolyte systems containing LiAsF6

AU - Popov, Sergey e.

AU - Nikiforov, Anatoliy E.

AU - Bushkova, Olga V.

AU - Zhukovsky, Vladimir M.

PY - 2004/11/1

Y1 - 2004/11/1

N2 - The possibility that ion clusters of different species are formed during dissolution of LiAsF6 in a low- or high-molecular-weight solvent has been studied. The Hessian matrix of clusters has been calculated by the numerical and analytical differentiation of their full energy in the MO LCAO approximation using the Roothaan - Hartree - Fock method and the PC GAMESS software package. It was found that stable ion clusters are represented by ion pairs Li+[AsF6]- with the bi- or tridentate coordination of the cation relative to the octahedral anion, triple ions [AsF6]-Li+[AsF6]- and Li+[AsF6]-Li+ with the bi- or tridentate coordination, ion dimers {Li+[AsF6] -}2 with the bidentate coordination, and also ion trimers {Li+[AsF6]-}3 and ion tetramers {Li+[AsF6]-}4 shaped as symmetric ring structures with the unidentate coordination. The frequencies and intensities of IR absorption bands of different species of ion clusters in the gaseous phase and nonaqueous solutions (acetone, ethanol, nitromethane, and tetrahydrofurane) have been calculated. This presents a basis for identification of ion particles during IR spectroscopic measurements in electrolyte solutions containing LiAsF6.

AB - The possibility that ion clusters of different species are formed during dissolution of LiAsF6 in a low- or high-molecular-weight solvent has been studied. The Hessian matrix of clusters has been calculated by the numerical and analytical differentiation of their full energy in the MO LCAO approximation using the Roothaan - Hartree - Fock method and the PC GAMESS software package. It was found that stable ion clusters are represented by ion pairs Li+[AsF6]- with the bi- or tridentate coordination of the cation relative to the octahedral anion, triple ions [AsF6]-Li+[AsF6]- and Li+[AsF6]-Li+ with the bi- or tridentate coordination, ion dimers {Li+[AsF6] -}2 with the bidentate coordination, and also ion trimers {Li+[AsF6]-}3 and ion tetramers {Li+[AsF6]-}4 shaped as symmetric ring structures with the unidentate coordination. The frequencies and intensities of IR absorption bands of different species of ion clusters in the gaseous phase and nonaqueous solutions (acetone, ethanol, nitromethane, and tetrahydrofurane) have been calculated. This presents a basis for identification of ion particles during IR spectroscopic measurements in electrolyte solutions containing LiAsF6.

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U2 - 10.1021/jp049646u

DO - 10.1021/jp049646u

M3 - Article

VL - 108

SP - 10280

EP - 10287

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 46

ER -

ID: 44060083