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

Mark Sambrook; Ian A. Gass; Peter Cragg

doi:10.1080/10610278.2017.1401074

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 journal › Article › peer-review

Abstract

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 language	English
Journal	Supramolecular Chemistry
DOIs	https://doi.org/10.1080/10610278.2017.1401074
Publication status	Published - 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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Peter Cragg
- P.J.Craggbrighton.acuk
- School of Applied Sciences - Prof. in Supramolecular Chemistry
- Applied Chemical Sciences Research Excellence Group
- Centre for Lifelong Health
Person: Academic

Cite this

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

abstract = "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.",

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AU - Gass, Ian A.

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M3 - Article

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

Abstract

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