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Russian Journal of Organic Chemistry

, Volume 54, Issue 11, pp 1742–1745 | Cite as

Analysis of the Electron Density Laplacian of Lithium Complexes of Polycyclic Aromatic Hydrocarbons

  • G. P. MikhailovEmail author
Short Communications

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.

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Ufa State Aviation Technical UniversityUfaRussia

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