ArticleChemistry Central journal2012
Binding selectivity of dibenzo-18-crown-6 for alkali metal cations in aqueous solution: A density functional theory study using a continuum solvation model.
Article in Chemistry Central journal, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Spectroscopic Tracking of Size Selectivity in Crown Ethers: A Unified Molecular Picture of Encapsulation.Journal of the American Chemical Society · 2026Article
- Dibenzo-18-crown-6/poly-2-aminobenzenethiol based potentiometric sensor for diltiazem determination: greenness assessment.RSC advances · 2026Article
- Dibenzo-18-crown-6-based carbon paste sensors for the nanomolar potentiometric determination of daclatasvir dihydrochloride: An anti-HCV drug and a potential candidate for treatment of SARS-CoV-2.Microchemical journal : devoted to the application of microtechniques in all branches of science · 2022Article
- Mechanism unravelling for highly efficient and selectiveRSC advances · 2022Article
- Symmetry-Binding Correlations of Crown Ether Complexes with LiACS omega · 2021Article
- Understanding the electric and nonelectric field components of the cation effect on the electrochemical CO reduction reaction.Science advances · 2020Article
- Ultra-dense (~20 Tdot/inScientific reports · 2019Article
- Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface.Journal of molecular modeling · 2014Article
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Authors and funding
3 authors.
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Abstract
backgroundDibenzo-18-crown-6 (DB18C6) exhibits the binding selectivity for alkali metal cations in solution phase. In this study, we investigate the main forces that determine the binding selectivity of DB18C6 for the metal cations in aqueous solution using the density functional theory (DFT) and the conductor-like polarizable continuum model (CPCM).
resultsThe bond dissociation free energies (BDFE) of DB18C6 complexes with alkali metal cations (M+-DB18C6, M = Li, Na, K, Rb, and Cs) in aqueous solution are calculated at the B3LYP/6-311++G(d,p)//B3LYP/6-31 + G(d) level using the CPCM. It is found that the theoretical BDFE is the largest for K+-DB18C6 and decreases as the size of the metal cation gets larger or smaller than that of K+, which agrees well with previous experimental results.
conclusionThe solvation energy of M+-DB18C6 in aqueous solution plays a key role in determining the binding selectivity of DB18C6. In particular, the non-electrostatic dispersion interaction between the solute and solvent, which depends strongly on the complex structure, is largely responsible for the different solvation energies of M+-DB18C6. This study shows that the implicit solvation model like the CPCM works reasonably well in predicting the binding selectivity of DB18C6 in aqueous solution.
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