Ghosh, Amrita ; Amilan Jose, D. ; Das, Amitava ; Ganguly, Bishwajit (2010) A density functional study towards substituent effects on anion sensing with urea receptors Journal of Molecular Modeling, 16 (9). pp. 1441-1448. ISSN 1610-2940
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Official URL: http://www.springerlink.com/content/d2xt028461124j...
Related URL: http://dx.doi.org/10.1007/s00894-010-0663-2
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 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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer. |
| Keywords: | Anion Binding; Density Functional Study; Receptor; Substituent Effect; Urea |
| ID Code: | 59958 |
| Deposited On: | 08 Sep 2011 10:22 |
| Last Modified: | 08 Sep 2011 10:22 |
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