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 journalArticleResearchpeer-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 languageEnglish
JournalSupramolecular Chemistry
DOIs
Publication statusPublished - 13 Nov 2017

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Chemical Warfare Agents
Sarin
Discrete Fourier transforms
Gases
Soman
Infrared radiation
Cyclodextrins

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

Cite this

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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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Spectroscopic and inclusion properties of G-series chemical warfare agents and their simulants: a DFT study. / Sambrook, Mark; Gass, Ian A.; Cragg, Peter.

In: Supramolecular Chemistry, 13.11.2017.

Research output: Contribution to journalArticleResearchpeer-review

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T1 - Spectroscopic and inclusion properties of G-series chemical warfare agents and their simulants: a DFT study

AU - Sambrook, Mark

AU - Gass, Ian A.

AU - Cragg, Peter

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AB - 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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