Spectroscopic and inclusion properties of G-series chemical warfare agents and their simulants: a DFT study. Issue 3 (4th March 2018)

• Record Type: Journal Article
• Authors: Sambrook, Mark R.; Gass, Ian A.; Cragg, Peter J.
• Is Part Of: Supramolecular chemistry. Volume 30:Issue 3(2018)
• Page Start: 206
• Page End: 217
• Publication Date: 2018-03-04
• Subjects: Density functional theory -- chemical warfare agents -- cyclodextrin -- infrared spectra -- inclusion complex; Macromolecules -- Periodicals; Supramolecular chemistry -- Periodicals; 547.005
• DOI: 10.1080/10610278.2017.1401074
• Languages: English
• ISSNs: 1061-0278

Abstract

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. Abstract :