Abstract
Molecular orbital calculations and modeling techniques can be applied to investigations of the mechanisms for selectivity in chemical sensors. This approach has been demonstrated for the selective binding of nitroaromatics by an amine-functionalized surface acoustic wave sensor. Such knowledge can be applied to the improvement of chemical sensors through rational modification of the adsorptive site chemistry. Molecular modeling can also be applied to the design of potential receptor sites for specific analytes by identifying suitable functional groups for specific binding interactions with the target analyte. Preliminary results for the design of a receptor for vinyl chloride monomer are presented as an example of a strategy by which the rational design of selective chemical sensors may be achieved.
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