Interaction between As(III) and Simple Thioacids in Water: An Experimental and ab Initio Molecular Dynamics Investigation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F19%3A00509618" target="_blank" >RIV/68081707:_____/19:00509618 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.9b04901" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcb.9b04901</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcb.9b04901" target="_blank" >10.1021/acs.jpcb.9b04901</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction between As(III) and Simple Thioacids in Water: An Experimental and ab Initio Molecular Dynamics Investigation

Popis výsledku v původním jazyce

Albeit arsenic compounds are ubiquitous in aqueous solutions, the speciation of such a pollutant in natural water mainly depends on its binding capabilities with specific molecules. The features of most of the interactions of arsenic complexes can be established in solution, but the data related to the stability of the formed species, essentially depending on the concentration of the ligands, are elusive. For this reason, here, we report on a series of investigations where diverse approaches are combined together in order to characterize the behavior of As(III) species in aqueous solutions where simple chelating agents, such as thiolactic and thiomalic acids, are solvated. By synergistically exploiting potentiometric, calorimetric, and spectroscopic measurements along with ab initio molecular dynamics, the stability and the underlying formation mechanisms of specific species, along with the arsenic coordination modalities with the ligands, have macroscopically and microscopically been assessed. Furthermore, vibrational modes of the complexes formed by arsenic and simple thioacids have been assigned by means of Raman experiments.

Název v anglickém jazyce

Interaction between As(III) and Simple Thioacids in Water: An Experimental and ab Initio Molecular Dynamics Investigation

Popis výsledku anglicky

Albeit arsenic compounds are ubiquitous in aqueous solutions, the speciation of such a pollutant in natural water mainly depends on its binding capabilities with specific molecules. The features of most of the interactions of arsenic complexes can be established in solution, but the data related to the stability of the formed species, essentially depending on the concentration of the ligands, are elusive. For this reason, here, we report on a series of investigations where diverse approaches are combined together in order to characterize the behavior of As(III) species in aqueous solutions where simple chelating agents, such as thiolactic and thiomalic acids, are solvated. By synergistically exploiting potentiometric, calorimetric, and spectroscopic measurements along with ab initio molecular dynamics, the stability and the underlying formation mechanisms of specific species, along with the arsenic coordination modalities with the ligands, have macroscopically and microscopically been assessed. Furthermore, vibrational modes of the complexes formed by arsenic and simple thioacids have been assigned by means of Raman experiments.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

123

Číslo periodika v rámci svazku

28

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

6090-6098

Kód UT WoS článku

000476693700013

EID výsledku v databázi Scopus

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