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dc.contributor | Facultad de Ciencias Biologicas y Ambientales | es_ES |
dc.contributor.author | López González, Roberto | |
dc.contributor.author | Pereira García, Fernando José | |
dc.contributor.author | Suárez, D. | |
dc.contributor.author | Aller Fernández, Abundio Javier | |
dc.contributor.other | Quimica Analitica | es_ES |
dc.date | 2022 | |
dc.date.accessioned | 2022-03-31T11:34:20Z | |
dc.date.available | 2022-03-31T11:34:20Z | |
dc.identifier.issn | 0026-265X | |
dc.identifier.other | https://www.sciencedirect.com/science/article/pii/S0026265X22000145#! | es_ES |
dc.identifier.uri | http://hdl.handle.net/10612/14442 | |
dc.description.abstract | [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. | es_ES |
dc.language | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Química | es_ES |
dc.subject.other | Organoarsenicals | es_ES |
dc.subject.other | Speciation | es_ES |
dc.subject.other | Raman spectrometry | es_ES |
dc.subject.other | Density Functional Theory | es_ES |
dc.subject.other | Computational Chemistry | es_ES |
dc.title | Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.identifier.doi | 10.1016/j.microc.2022.107186 | |
dc.description.peerreviewed | SI | es_ES |
dc.relation.projectID | 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 | es_ES |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es_ES |
dc.journal.title | Microchemical Journal | es_ES |
dc.volume.number | 175 | es_ES |
dc.page.initial | 107186 | es_ES |
dc.type.hasVersion | info:eu-repo/semantics/publishedVersion | es_ES |
dc.subject.unesco | 2301 Química Analítica | es_ES |
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