Ellaby, Rebecca J., Clark, Ewan R. ORCID: https://orcid.org/0000-0001-7287-2631, Allen, Nyasha, Taylor, Faith R., Ng, Kendrick K. L., Dimitrovski, Milan, Chu, Dominique F., Mulvihill, Daniel P. and Hiscock, Jennifer R. ORCID: https://orcid.org/0000-0002-1406-8802 (2021) Identification of organophosphorus simulants for the development of next-generation detection technologies. Organic & Biomolecular Chemistry, 19 (9). pp. 2008-2014. ISSN 1477-0520 (Print), 1477-0539 (Online) (doi:10.1039/D0OB02523B)

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Abstract

Organophosphorus (OP) chemical warfare agents (CWAs) represent an ongoing threat but the understandable widespread prohibition of their use places limitations on the development of technologies to counter the effects of any OP CWA release. Herein, we describe new, accessible methods for the identification of appropriate molecular simulants to mimic the hydrogen bond accepting capacity of the PO moiety, common to every member of this class of CWAs. Using the predictive methodologies developed herein, we have identified OP CWA hydrogen bond acceptor simulants for soman and sarin. It is hoped that the effective use of these physical property specific simulants will aid future countermeasure developments.

Item Type:	Article
Additional Information:	J. Hiscock and R. Ellaby would like to thank the University of Kent for funding. We would also like to thank K. Howland (School of Biosciences, University of Kent) for his mass spec trometry assistance.
Uncontrolled Keywords:	supramolecular, organophosphorus, chemical warfare agents
Subjects:	Q Science > Q Science (General) T Technology > T Technology (General)
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science Faculty of Engineering & Science > School of Science (SCI)
Last Modified:	02 Apr 2026 16:51
URI:	https://gala.gre.ac.uk/id/eprint/52717

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