Electronic and spectroscopic properties of A-series nerve agents

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic and spectroscopic properties of A-series nerve agents

Popis výsledku v původním jazyce

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&apos; 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.

Název v anglickém jazyce

Electronic and spectroscopic properties of A-series nerve agents

Popis výsledku anglicky

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&apos; 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational and theoretical chemistry

ISSN

2210-271X

e-ISSN

—

Svazek periodika

1202

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

"Article number: 113321"

Kód UT WoS článku

000672860200009

EID výsledku v databázi Scopus

2-s2.0-85108434640