Electronic and spectroscopic properties of A-series nerve agents

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50018153" target="_blank" >RIV/62690094:18470/21:50018153 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2210271X21001791?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2210271X21001791?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2021.113321" target="_blank" >10.1016/j.comptc.2021.113321</a>

Result language
angličtina
Original language name
Electronic and spectroscopic properties of A-series nerve agents
Original language description
A-series nerve agents lack accurate experimental data on toxicity and other physicochemical properties. In this work, we computed molecular, spectroscopic, and electronic properties of the A-230, A-232, A-242, and A-262 agents employing Density Functional Theory (DFT) with the hybrid exchange-correlation B3LYP and M06-2X functionals, and the second-order Møller-Plesset Perturbation Theory. Computed infrared, Raman activity, ultraviolet–visible, electronic circular dichroism, and nuclear magnetic resonance spectra provide useful information for the accurate characterization of these agents. Electronic properties suggest that the four molecules have similar reactivities, though are less reactive than VX and VR nerve agents. Electrostatic potential surfaces and population analysis strongly indicate that A-series molecules have two electropositive centers. DFT lipophilicity values confirm these compounds' high lipophilic character, although their values are smaller than for VX and VR. These results are an important contribution for investigating new possibilities of identification, treatment, prevention and destruction/neutralization of these compounds. © 2021 Elsevier B.V.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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