Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 976, Issue 1-3, Pages 320-323Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2010.03.084
Keywords
Cation-pi interactions; Ring annelation; Density functional theory; Vibrational frequency; Charge transfer
Categories
Funding
- National Science Foundation (NSF) [HRD-0833178]
- EPSCoR [440900362427-02]
- Direct For Education and Human Resources
- Division Of Human Resource Development [833178] Funding Source: National Science Foundation
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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-It 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 it-systems to cations have been calculated and analyzed. (C) 2010 Elsevier BM. All rights reserved.
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