MOLECULAR MODELING OF HOST-GUEST INCLUSION-COMPOUNDS - CALCULATIONS AND PRACTICAL APPLICATION TO CHEMICAL SENSORS

Molecular modeling by force-field methods is a straightforward highly convenient tool for the calculation of host-guest systems comprising a large number of atoms. [1, 2, 3] As a practical application we use th e calculated data to interpret and predict the potential of mass-sensi tive chemical sensors that utilize coating materials on the basis of s upramolecular host compounds. Inclusion complexes of modified P-cyclod extrins and tetraazaparacyclophanes with fluorochlorinated anesthetics were calculated and compared to experimental data.