RT info:eu-repo/semantics/article T1 Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations A1 López González, Roberto A1 Pereira García, Fernando José A1 Suárez, D. A1 Aller Fernández, Abundio Javier A2 Quimica Analitica K1 Química K1 Organoarsenicals K1 Speciation K1 Raman spectrometry K1 Density Functional Theory K1 Computational Chemistry K1 2301 Química Analítica AB [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. PB Elsevier SN 0026-265X LK http://hdl.handle.net/10612/14442 UL http://hdl.handle.net/10612/14442 DS BULERIA. Repositorio Institucional de la Universidad de León RD 28-mar-2024