Spectroscopic and inclusion properties of G-series chemical warfare agents and their simulants: a DFT study

Mark Sambrook, Ian A. Gass, Peter Cragg

Research output: Contribution to journalArticle


A computational protocol to predict the infrared spectra of chemical warfare agents (CWAs) tabun (GA), sarin (GB), soman (GD) and cyclosarin (GF) has been developed. Sarin was used to benchmark the method through gas phase simulations. DFT calculations using the EDF2 functional and diffuse 6-311++G** basis set was found to give the closest match to experimental infrared spectra. Using the same functional the 6-31G (2df, 2p) basis set was found to be superior when hydrated sarin was modelled. GA, GB, GD and GF, together with 11 commonly used simulants, were modelled in the gas and hydrated states. Complexes of GB and a number of CWA mimics with α-cyclodextrin were modelled to give insight into their different modes of inclusion.
Original languageEnglish
JournalSupramolecular Chemistry
Publication statusPublished - 13 Nov 2017


Bibliographical note

This is an Accepted Manuscript of an article published by Taylor & Francis in Supramolecular Chemistry on 13/11/2017, available online: http://www.tandfonline.com/10.1080/10610278.2017.1401074

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