Metadata of CSIR Papers
View Archive Info| Field | Value | |
| Creator |
Ghosh, A
Jose, DA Das, A Ganguly, B |
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| Subject |
Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
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| Description |
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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| Publisher |
SPRINGERNEW YORK233 SPRING ST, NEW YORK, NY 10013 USA
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| Date |
2011-09-20T12:03:13Z
2011-09-20T12:03:13Z 2010 |
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| Type |
Article
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| Identifier |
JOURNAL OF MOLECULAR MODELING
1610-2940 http://hdl.handle.net/123456789/12226 |
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| Language |
English
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