Enviar artigo por via de e-mail Analysis of the Electron Density Laplacian of Lithium Complexes of Polycyclic Aromatic Hydrocarbons
- Autores: Mikhailov G.P.1
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Afiliações:
- Ufa State Aviation Technical University
- Edição: Volume 54, Nº 11 (2018)
- Páginas: 1742-1745
- Seção: Short Communications
- URL: https://journals.rcsi.science/1070-4280/article/view/219468
- DOI: https://doi.org/10.1134/S1070428018110222
- ID: 219468
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Resumo
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.
Sobre autores
G. Mikhailov
Ufa State Aviation Technical University
Autor responsável pela correspondência
Email: gpmihailov@mail.ru
Rússia, ul. K. Marksa 12, Ufa, 450008
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