Abstract
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.
Original language | English |
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Pages (from-to) | 38069-38076 |
Number of pages | 8 |
Journal | RSC Advances |
Volume | 7 |
Issue number | 60 |
DOIs | |
Publication status | Published - 2 Aug 2017 |