ArticleJournal of molecular modeling2010
A density functional study towards substituent effects on anion sensing with urea receptors.
Article in Journal of molecular modeling, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Fluoride Anion Recognition by a Multifunctional Urea Derivative: An Experimental and Theoretical Study.Sensors (Basel, Switzerland) · 2016Article
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4 authors.
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Abstract
Effects of substituents on anion binding in different urea based receptors have been examined using density functional (B3LYP/6-311+G**) level of theory. The complexes formed by a variety of substituted urea with a halide anion (fluoride) and an oxy-anion (acetate) have been calculated. The stronger complexes were predicted for receptors with fluoride ion than that of acetate ion, however, in water the preference was found to be reversed. The pK ( a ) calculations showed the preferred sites of deprotonation for positional isomers, while interacting with anions. The position of the substituent in the receptor, however, could change the preferred sites of deprotonation compared to the site predicted with pK ( a ) values. Figure The substituent effects on anion binding towards different urea receptors have been examined by DFT with B3LYP/6-311+G** level of theory.
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