- Title
- Formulation of cocaine-imprinted polymers utilizing molecular modelling and NMR analysis
- Creator
- Holdsworth, Clovia I.; Bowyer, Michael C.; Lennard, Chris; McCluskey, Adam
- Relation
- Australian Journal of Chemistry Vol. 58, Issue 5, p. 315-320
- Publisher Link
- http://dx.doi.org/10.1071/CH04138
- Publisher
- CSIRO
- Resource Type
- journal article
- Date
- 2005
- Description
- Molecular imprinted polymers (MIPs) have distinctive features that make them attractive as an inexpensive, reusable, and robust field-based detection system for illicit substances. Optimizing MIP performance is traditionally attained by the synthesis and evaluation of a plethora of individual formulations. A non-covalently imprinted polymer for cocaine has been prepared using a commercially available molecular modelling package (Spartan 02) to predict energetically favourable monomer–template interactions between the target (T) and two different functional monomers (FM)—methacrylic acid (MAA) and 4-vinylpyridine (4VP). NMR studies undertaken to assess target–monomer behaviour in solution were in good agreement with the computational data. MIPs involving three target-to-functional monomer ratios (1 : 2, 1 : 6, and 1 : 14) were prepared and evaluated. Target rebinding was found to be most favourable in the 1 : 2 formulation with a target-selective binding of 0.48 ppm and an imprinting factor (I) of 2.8 obtained for 10 mg of test polymer.
- Subject
- molecular modelling; NMR analysis; polymers
- Identifier
- uon:1613
- Identifier
- http://hdl.handle.net/1959.13/27375
- Identifier
- ISSN:0004-9425
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