Journal
JOURNAL OF MOLECULAR MODELING
Volume 16, Issue 9, Pages 1441-1448Publisher
SPRINGER
DOI: 10.1007/s00894-010-0663-2
Keywords
Anion binding; Density functional study; Receptor; Substituent effect; Urea
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Funding
- Department of Science and Technology
- Board of Radiation and Nuclear Sciences of Department of Atomic Energy
- Council of Scientific and Industrial Research, India
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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 pKa values.
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