Journal of Molecular Modeling

, Volume 16, Issue 9, pp 1441–1448

A density functional study towards substituent effects on anion sensing with urea receptors

Original Paper

DOI: 10.1007/s00894-010-0663-2

Cite this article as:
Ghosh, A., Jose, D.A., Das, A. et al. J Mol Model (2010) 16: 1441. doi:10.1007/s00894-010-0663-2


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 pKa 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.

The substituent effects on anion binding towards different urea receptors have been examined by DFT with B3LYP/6-311+G** level of theory.


Anion binding Density functional study Receptor Substituent effect Urea 

Supplementary material

894_2010_663_MOESM1_ESM.doc (92 kb)
ESM 1(DOC 92 kb)

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Central Salt and Marine Chemicals Research Institute (CSIR)BhavnagarIndia

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