Thermochemistry of Complex Formation of Endofullerene Li+@C60 with the Triflate Ion
- Authors: Mikhailov G.P.1
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Affiliations:
- Ufa State Aviation Technical University
- Issue: Vol 88, No 11 (2018)
- Pages: 2335-2338
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222536
- DOI: https://doi.org/10.1134/S1070363218110142
- ID: 222536
Cite item
Abstract
The density functional theory method at the M06-2X/6-31G(d,p) level was used to calculate the optimal geometry and thermodynamic parameters of formation of the Li+CF3SO3− and Li+@C60(CF3SO3−) ion pairs, as well as topological characteristics of the electron density distribution in the critical point (3,‒1) of bonds between lithium cation endofullerene Li+@C60, and the triflate anion in a vacuum and in chlorobenzene.
About the authors
G. P. Mikhailov
Ufa State Aviation Technical University
Author for correspondence.
Email: gpmihailov@mail.ru
Russian Federation, ul. K. Marksa 12, Ufa, Bashkortostan, 450008