Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410933 | Journal of Molecular Structure | 2010 | 4 Pages |
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
Authors
T.C. Dinadayalane, Ayorinde Hassan, Jerzy Leszczynski,