Email this article Analysis of the Electron Density Laplacian of Lithium Complexes of Polycyclic Aromatic Hydrocarbons
- Authors: Mikhailov G.P.1
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Affiliations:
- Ufa State Aviation Technical University
- Issue: Vol 54, No 11 (2018)
- Pages: 1742-1745
- Section: Short Communications
- URL: https://journal-vniispk.ru/1070-4280/article/view/219468
- DOI: https://doi.org/10.1134/S1070428018110222
- ID: 219468
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Abstract
According to DFT/M06-2X/6-311G(d,p) calculations, the binding energy of the lithium cation with benzene and polycyclic aromatic hydrocarbons of the general formula C6n2H6n (n = 2–5) increases in the order C6H6 < C24H12 < C54H18 < C96H24 < C150H30 and tends for saturation. The Li+···C6n2H6n bonds are characterized by a considerable dynamic instability and predominant π contribution.
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, 450008
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