TY - JOUR
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
N1 - 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
PY - 2017/11/13
Y1 - 2017/11/13
N2 - 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.
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.
U2 - 10.1080/10610278.2017.1401074
DO - 10.1080/10610278.2017.1401074
M3 - Article
JO - Supramolecular Chemistry
JF - Supramolecular Chemistry
SN - 1061-0278
ER -
