A density functional study towards substituent effects on anion sensing with urea receptors |
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Authors: | Amrita Ghosh D Amilan Jose Amitava Das Bishwajit Ganguly |
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Institution: | (1) Central Salt and Marine Chemicals Research Institute (CSIR), Bhavnagar, 364002, Gujarat, India; |
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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.
![MediaObjects/894_2010_663_Figa_HTML.gif](/content/D2XT028461124JV6/MediaObjects/894_2010_663_Figa_HTML.gif) |
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Keywords: | |
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