2024-03-28T15:21:07Zhttp://buleria.unileon.es/oai/requestoai:buleria.unileon.es:10612/144422022-11-22T13:00:03Zcom_10612_17col_10612_18
Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations
López González, Roberto
Pereira García, Fernando José
Suárez, D.
Aller Fernández, Abundio Javier
Quimica Analitica
Facultad de Ciencias Biologicas y Ambientales
Química
Organoarsenicals
Speciation
Raman spectrometry
Density Functional Theory
Computational Chemistry
2301 Química Analítica
[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.
SI
2022
2022-03-31T11:34:20Z
2022-03-31T11:34:20Z
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
0026-265X
https://www.sciencedirect.com/science/article/pii/S0026265X22000145#!
http://hdl.handle.net/10612/14442
10.1016/j.microc.2022.107186
eng
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
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
Elsevier
https://buleria.unileon.es/bitstream/10612/14442/5/Speciation_Organoarsenicals_Aqueous_Solutions_Raman.pdf.jpg
Hispana
TEXT
http://creativecommons.org/licenses/by-nc-nd/4.0/
BULERIA. Repositorio Institucional de la Universidad de León
http://hdl.handle.net/10612/14442