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 journalArticleResearchpeer-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 languageEnglish
Pages (from-to)38069-38076
Number of pages8
JournalRSC Advances
Volume7
Issue number60
DOIs
Publication statusPublished - 2 Aug 2017

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Chemical Warfare Agents
Soman
Cyclodextrins
Complexation
Isomers
Phosphates

Bibliographical note

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Cite this

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title = "Experimental and computational study of the inclusion complexes of b-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants",
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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Experimental and computational study of the inclusion complexes of b-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants. / Sambrook, Mark; Vincent, Jack C.; Ede, Jayne A.; Gass, Ian A.; Cragg, Peter.

In: RSC Advances, Vol. 7, No. 60, 02.08.2017, p. 38069-38076.

Research output: Contribution to journalArticleResearchpeer-review

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