DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I)

A.A. Bagatur'yants; A.Y. Freidzon; M.V. Alfimov; E.J. Baerends; J.A.K. Howard; L.G. Kuz'mina

doi:10.1016/S0166-1280(02)00119-7

DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I)

A.A. Bagatur'yants, A.Y. Freidzon, M.V. Alfimov, E.J. Baerends, J.A.K. Howard, L.G. Kuz'mina

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Density functional theory is used for molecular simulation of the electronic and geometrical structure of 18-crown-6, its complexes with Ag

Original language	English
Pages (from-to)	55-69
Journal	Journal of Molecular Structure: THEOCHEM
Volume	588
DOIs	https://doi.org/10.1016/S0166-1280(02)00119-7
Publication status	Published - 2002

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Bagatur'yants, A. A., Freidzon, A. Y., Alfimov, M. V., Baerends, E. J., Howard, J. A. K., & Kuz'mina, L. G. (2002). DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I). Journal of Molecular Structure: THEOCHEM, 588, 55-69. https://doi.org/10.1016/S0166-1280(02)00119-7

@article{75dda086c755474fb14f5ea1167c9404,

title = "DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I)",

abstract = "Density functional theory is used for molecular simulation of the electronic and geometrical structure of 18-crown-6, its complexes with Ag",

author = "A.A. Bagatur'yants and A.Y. Freidzon and M.V. Alfimov and E.J. Baerends and J.A.K. Howard and L.G. Kuz'mina",

year = "2002",

doi = "10.1016/S0166-1280(02)00119-7",

language = "English",

volume = "588",

pages = "55--69",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

}

DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I). / Bagatur'yants, A.A.; Freidzon, A.Y.; Alfimov, M.V. et al.

In: Journal of Molecular Structure: THEOCHEM, Vol. 588, 2002, p. 55-69.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

T1 - DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I)

AU - Bagatur'yants, A.A.

AU - Freidzon, A.Y.

AU - Alfimov, M.V.

AU - Baerends, E.J.

AU - Howard, J.A.K.

AU - Kuz'mina, L.G.

PY - 2002

Y1 - 2002

N2 - Density functional theory is used for molecular simulation of the electronic and geometrical structure of 18-crown-6, its complexes with Ag

AB - Density functional theory is used for molecular simulation of the electronic and geometrical structure of 18-crown-6, its complexes with Ag

U2 - 10.1016/S0166-1280(02)00119-7

DO - 10.1016/S0166-1280(02)00119-7

M3 - Article

VL - 588

SP - 55

EP - 69

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

SN - 0166-1280

ER -

DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag-0, Hg+, (HgAgNO3)-Ag-0, and HgX2 (X = Cl, Br, and I)

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