Article ID Journal Published Year Pages File Type
1410933 Journal of Molecular Structure 2010 4 Pages PDF
Abstract

Density functional theory (DFT) B3LYP/6-31G(d,p) calculations reveal that the binding affinity of alkali metal cations (Li+, Na+ and K+) with benzene is enhanced by sequential ring annelation of six-membered aromatic ring or highly strained bicyclo[2.1.1]hexene moieties. The bicyclo[2.1.1]hexene annelation to benzene exhibits larger influence on cation-π interactions than six-membered ring annelation. The harmonic vibrational frequencies indicate that all complexes are minima on their respective potential energy surfaces. The extent of charge transfer values from π-systems to cations have been calculated and analyzed.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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