Email this article Density functional theory study of UO22+ solvation in 1-butyl-3-methylimidazolium chloride
- Authors: Buz’ko V.Y.1,2, Chuiko G.Y.2, Kushkhov K.B.3
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Affiliations:
- Laboratory of Molecular Modeling of Chemical Processes and Compounds
- Kuban State University
- Berbekov Kabardino-Balkarian State University
- Issue: Vol 61, No 3 (2016)
- Pages: 321-326
- Section: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/167195
- DOI: https://doi.org/10.1134/S0036023616030062
- ID: 167195
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Abstract
Structural characteristics and energies of [UO2Cl4(BMIm)n](n–2)+ (n = 1-4) solvation complexes have been studied by the density functional theory (DFT) method in the SVWN5 local functional approximation.
About the authors
V. Yu. Buz’ko
Laboratory of Molecular Modeling of Chemical Processes and Compounds; Kuban State University
Author for correspondence.
Email: BuzkoNMR@mail.ru
Russian Federation, ul. Mira 71, Krasnodar, 350033; ul. Stavropol’skaya 149, Krasnodar, 350040
G. Yu. Chuiko
Kuban State University
Email: BuzkoNMR@mail.ru
Russian Federation, ul. Stavropol’skaya 149, Krasnodar, 350040
Kh. B. Kushkhov
Berbekov Kabardino-Balkarian State University
Email: BuzkoNMR@mail.ru
Russian Federation, ul. Chernyshevskogo 173, Nal’chik, 360004
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