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

Mark Sambrook; Jack C. Vincent; Jayne A. Ede; Ian A. Gass; Peter Cragg

doi:10.1039/c7ra03328a

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

Mark Sambrook, Jack C. Vincent, Jayne A. Ede, Ian A. Gass, Peter Cragg

Research output: Contribution to journal › Article › peer-review

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
Pages (from-to)	38069-38076
Number of pages	8
Journal	RSC Advances
Volume	7
Issue number	60
DOIs	https://doi.org/10.1039/c7ra03328a
Publication status	Published - 2 Aug 2017

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Peter Cragg
- P.J.Craggbrighton.acuk
- School of Applied Sciences - Prof. in Supramolecular Chemistry
- Applied Chemical Sciences Research Excellence Group
- Centre for Lifelong Health
- Centre for Regenerative Medicine and Devices
Person: Academic

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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.",

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AU - Ede, Jayne A.

AU - Gass, Ian A.

AU - Cragg, Peter

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

Abstract

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