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Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts.
ACS Appl Mater Interfaces. 2020 Jul 08; 12(27):30941-30953.AA

Abstract

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.

Authors+Show Affiliations

Department of Chemical and Biological Engineering, University of Wisconsin - Madison, Madison, Wisconsin 53706, United States.Department of Chemical and Biological Engineering, University of Wisconsin - Madison, Madison, Wisconsin 53706, United States.Smith School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, United States.Department of Chemical and Biological Engineering, University of Wisconsin - Madison, Madison, Wisconsin 53706, United States.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32506901

Citation

Gold, Jake, et al. "Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts." ACS Applied Materials & Interfaces, vol. 12, no. 27, 2020, pp. 30941-30953.
Gold J, Szilvási T, Abbott NL, et al. Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts. ACS Appl Mater Interfaces. 2020;12(27):30941-30953.
Gold, J., Szilvási, T., Abbott, N. L., & Mavrikakis, M. (2020). Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts. ACS Applied Materials & Interfaces, 12(27), 30941-30953. https://doi.org/10.1021/acsami.0c05777
Gold J, et al. Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts. ACS Appl Mater Interfaces. 2020 Jul 8;12(27):30941-30953. PubMed PMID: 32506901.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts. AU - Gold,Jake, AU - Szilvási,Tibor, AU - Abbott,Nicholas L, AU - Mavrikakis,Manos, Y1 - 2020/06/25/ PY - 2020/6/9/pubmed PY - 2020/6/9/medline PY - 2020/6/9/entrez KW - coordination interactions KW - density functional theory KW - gas sensor KW - liquid crystals KW - nerve agents KW - optical materials SP - 30941 EP - 30953 JF - ACS applied materials & interfaces JO - ACS Appl Mater Interfaces VL - 12 IS - 27 N2 - 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. SN - 1944-8252 UR - https://www.unboundmedicine.com/medline/citation/32506901/Binding_of_Organophosphorus_Nerve_Agents_and_Their_Simulants_to_Metal_Salts L2 - https://doi.org/10.1021/acsami.0c05777 DB - PRIME DP - Unbound Medicine ER -
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