Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts.
2020
Nerve
agents (NAs) pose a great threat to society because they are easy
to produce and are deadly in nature, which makes developing methods
to detect, adsorb, and destroy them crucial. To enable the development
of these methods, we report the use of first principles electronic
structure calculations to understand the binding properties of NAs
and NA simulants on metal salt surfaces. We report calculated Gibbs
free binding energies (GBE) for four NAs
(tabun (GA), sarin (GB), soman (GD), and venomous X (VX)) and five
NA simulants (dimethyl methylphosphonate (DMMP), dimethyl chlorophosphate
(DMCP), trimethyl phosphate (TMP), methyl dichlorophosphate (MDCP),
and di-isopropyl methylphosphonate (DIMP)) on metal perchlorate and
metal nitrate salts using density functional theory. Our results indicate
a general trend in the binding strength of NAs and NA simulants to
metal salt surfaces: MDCP < DMCP < GA < GD ≈ GB <
TMP < VX ≈ DMMP < DIMP. Based on their binding properties
on salt surfaces, we identify the most effective simulant for each
of the studied NAs as follows: DMCP for GA, TMP for GB and GD, and
DMMP for VX. To illustrate the utility of the binding energies calculated
in our study, we address the design of NA sensors based on the competitive
binding of NAs and liquid crystalline compounds on metal salts. We
compare our results with previous experimental findings and provide
a list of promising combinations of liquid crystal and metal salt
systems to selectively and sensitively detect NAs. Our study highlights
the great value of computational chemistry for designing selective
and sensitive NA sensors while minimizing the number of very dangerous
experiments involving NAs.
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