Experimental and computational study of the inclusion complexes of b-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants

The hydrophobically driven inclusion complexation of the Chemical Warfare Agent (CWA) pinacolylmethylphosphonofluoridate (soman, or GD) by b-cyclodextrin (b-CD) is studied both experimentally and computationally. Semiempirical modelling (PM6) adds further insight to the understanding of the CD–GD complex and the preferential binding of P(+) isomers over P(-). Comparison of the CD–GD complex to those formed by b-CD with commonly used trialkyl phosphate and dialkyl methylphosphonate simulants furnishes preliminary supramolecular agent–simulant correlation data. Such comparison studies will haveutility in the design of new CWA-responsive materials.