A density functional study towards the preferential binding of anions to urea and thiourea |
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| Authors: | D. Amilan Jose Bishwajit Ganguly |
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| Affiliation: | Central Salt and Marine Chemicals Research Institute (CSIR), Bhavnagar, 364002 Gujarat, India |
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| Abstract: | A DFT study predicted the trend towards binding of anions with simple urea/thiourea receptor units, which has been found to be in good agreement with experimentally observed results. Our results provide a trend for the interaction of anions of different shapes with urea/thiourea receptor molecules, which do not always follow the basicity scale of anions. |
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| Keywords: | Anion sensor DFT calculation Urea/thiourea Selectivity |
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