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.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
W. G. Richards (ed.), Computer-Aided Molecular Design, VCH Publishers, New York, 1989.
W. M. Heckl, F. M. Marassi, K. M. R. Kallury, D. C. Stone, and M. Thompson, Surface acoustic wave sensor response and molecular modeling: selective binding of nitrobenzene derivatives to (aminopropyl)triethoxysilane, Anal. Chem., 62 (1990) 32–37.
J. J. P. Stewart, MOPAC: a semiempirical molecular orbital program, J. Comp. Aided Molecular Design, 4 (1990) 1–105.
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, AM1: a new general purpose quantum mechanical model”, J. Am. Chem. Soc. 107 (1985) 3902–3909.
M. Thompson and D. C. Stone, Surface acoustic wave detector for screening molecular recognition by gas chromatography, Anal. Chem., 62 (1990) 1895–1899.
M. Thompson, D. C. Stone, and R. Nisman, Response selectivity of etched surface acoustic wave sensors, Anal. Chim.Acta, 248(1) (1991) 143–153.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1992 Springer Science+Business Media Dordrecht
About this chapter
Cite this chapter
Thompson, M., Stone, D.C. (1992). Molecular Modeling and the Selective Sensor Response. In: Gardner, J.W., Bartlett, P.N. (eds) Sensors and Sensory Systems for an Electronic Nose. NATO ASI Series, vol 212. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-7985-8_3
Download citation
DOI: https://doi.org/10.1007/978-94-015-7985-8_3
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-4150-0
Online ISBN: 978-94-015-7985-8
eBook Packages: Springer Book Archive