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Issue 60, 2017
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Experimental and computational study of the inclusion complexes of β-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants

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Abstract

The hydrophobically driven inclusion complexation of the Chemical Warfare Agent (CWA) pinacolyl methylphosphonofluoridate (soman, or GD) by β-cyclodextrin (β-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 β-CD with commonly used trialkyl phosphate and dialkyl methylphosphonate simulants furnishes preliminary supramolecular agent–simulant correlation data. Such comparison studies will have utility in the design of new CWA-responsive materials.

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

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Publication details

The article was received on 21 Mar 2017, accepted on 07 Jun 2017 and first published on 02 Aug 2017


Article type: Paper
DOI: 10.1039/C7RA03328A
Citation: RSC Adv., 2017,7, 38069-38076
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    Experimental and computational study of the inclusion complexes of β-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants

    M. R. Sambrook, J. C. Vincent, J. A. Ede, I. A. Gass and P. J. Cragg, RSC Adv., 2017, 7, 38069
    DOI: 10.1039/C7RA03328A

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