Search for Receptor Groups for Use in Chemical Gas Sensors

Abstract

Search for functional groups as receptors for gas sensors is performed using semi-empirical methods MNDO/PM3 and molecular mechanics MM2. Several systems chosen on the basis of calculation results are tested experimentally. A good correspondence between the calculated and measured characteristics of adsorption complexes is demonstrated.

Keywords:

• Gas sensor
• selective adsorption
• receptor

Notes

Note: * means absence of interaction.