Compartir
Título
Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations
Autor
Facultad/Centro
Área de conocimiento
Título de la revista
Microchemical Journal
Editor
Elsevier
Fecha
2022
ISSN
0026-265X
Resumo
[EN] Knowledge about the existence and stability of different species of organoarsenicals in solution is of the most significant interest for fields so different as chemical, environmental, biological, toxicological and forensic. This work provides a comparative evaluation of the Raman spectra of four organoarsenicals (o-arsanilic acid, p-arsanilic acid, roxarsone and cacodylic acid) in aqueous solutions under acidic, neutral and alkaline conditions. Speciation of some of these organoarsenicals is possible by Raman spectrometry at different selected pHs. Further, we examine the proficiency of computational chemistry to obtain the theoretical Raman spectra of the four organoarsenicals compounds. To this end, we employ a computational protocol that includes explicit water molecules and conformational sampling, finding that the calculated organoarsenicals spectra agree reasonably well with those experimentally obtained in an aqueous solution in the whole pH range covered. Finally, we highlight the effectiveness of quantum chemical calculations to identify organoarsenicals in an aqueous solution.
Materia
Palabras clave
Peer review
SI
ID proyecto
- info: eu-repo/grantAgreement/AEI/Programa Estatal de Generación de Conocimiento y Fortalecimiento Científico y Tecnológico del Sistema de I+D+i/PGC2018-095953-B-I00/ES/TOPOLOGIA QUIMICO CUANTICA COMO UNA CIENCIA APLICADA: DE LA TEORIA A LA MODELIZACION BIOMOLECULAR Y LOS MATERIALES AVANZADOS
URI
DOI
Versión del editor
Aparece en las colecciones
- Untitled [4625]
Arquivos deste item
Tamaño:
1.194
xmlui.dri2xhtml.METS-1.0.size-megabytes
Formato:
Adobe PDF