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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Ghosh A,Jose DA,Das A,Ganguly Bdoi
10.1007/s00894-010-0663-2subject
Has Abstractpub_date
2010-09-01 00:00:00pages
1441-8issue
9eissn
1610-2940issn
0948-5023journal_volume
16pub_type
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