Cragg, Peter (2021) A computational protocol to model organophosph(on)ate chemical warfare agents and their simulants (W911NF-15-1-0624). [Data Collection]
Project Description
A computational protocol to predict the infrared spectra and binding behavior of organophosph(on)ates was developed. Sarin (GB) was used to benchmark the method through gas phase simulations with progressively more sophisticated models. Computed spectra were compared to examples in the literature and those provided by DSTL. Density functional theory using the EDF2 functional and diffuse 6-311++G** basis set was found to give the closest match. Using the same method and functional the 6-31G (2df, 2p) basis set was found to be superior when hydrated sarin was modelled.
| Uncontrolled Keywords: | computational chemistry, chemical warfare agents, simulants |
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| Subjects: | F Physical sciences > F190 Chemistry not elsewhere classified |
| Departments: | School of Applied Sciences |
| Depositing User: | Peter Cragg |
| Date Deposited: | 11 Feb 2021 14:07 |
| Last Modified: | 23 Jun 2021 11:39 |
| Researchers (inc. External): |
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https://orcid.org/0000-0002-6134-2093
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