Density functional theory study of UO22+ solvation in 1-butyl-3-methylimidazolium chloride
- Autores: Buz’ko V.Y.1,2, Chuiko G.Y.2, Kushkhov K.B.3
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Afiliações:
- Laboratory of Molecular Modeling of Chemical Processes and Compounds
- Kuban State University
- Berbekov Kabardino-Balkarian State University
- Edição: Volume 61, Nº 3 (2016)
- Páginas: 321-326
- Seção: 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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Resumo
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.
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Sobre autores
V. Buz’ko
Laboratory of Molecular Modeling of Chemical Processes and Compounds; Kuban State University
Autor responsável pela correspondência
Email: BuzkoNMR@mail.ru
Rússia, ul. Mira 71, Krasnodar, 350033; ul. Stavropol’skaya 149, Krasnodar, 350040
G. Chuiko
Kuban State University
Email: BuzkoNMR@mail.ru
Rússia, ul. Stavropol’skaya 149, Krasnodar, 350040
Kh. Kushkhov
Berbekov Kabardino-Balkarian State University
Email: BuzkoNMR@mail.ru
Rússia, ul. Chernyshevskogo 173, Nal’chik, 360004
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