Gadre, Sridhar R. ; Pingale, Subahash S. (1998) Co-operative electrostatics for understanding crown ether hydration patterns Current Science, 75 (11). pp. 1162-1166. ISSN 0011-3891
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Abstract
A prototype problem in supramolecular chemistry is: Would it be possible to understand qualitative trends in hydration preocess of crown ether from simple considerations at the molecular levels? An answer is offered for the hydration of 18-crown-6 in terms of co-operative electrostatic effects. These effects are monitored by mapping the molecular electrostatic potential topography of 18-crown-6 as well as various interemediate hydrated species, followed by electrostatic modelling. All model calculations have been done at ab-initio HF/6-31G** level. The trends of these hydration patterns are in good agreement with the corresponding fully optimized ab-initio ones. Final structure of 18C6·4H2O is quite similar to the corresponding experimental crystal structure. Such an electrostatics-based method seems to be an excellent general tool for understanding weak interactions in supramolecular chemistry.
Item Type: | Article |
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Source: | Copyright of this article belongs to Current Science Association. |
ID Code: | 86937 |
Deposited On: | 14 Mar 2012 07:56 |
Last Modified: | 19 May 2016 02:21 |
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