On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies

• Published in: Physical chemistry chemical physics : PCCP Vol. 20; no. 24; pp. 16568 - 16578
• Main Authors: Ramírez-Solís, A, Amaro-Estrada, J I, León-Pimentel, C I, Hernández-Cobos, J, Garrido-Hoyos, S E, Saint-Martin, H
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 01.01.2018
• Subjects: Accuracy; Arsenic; Clusters; Coordination numbers; Density functional theory; Hydration; Hydrogen bonding; Molecular chains; Molecular dynamics; Solvation; Theory; Toxicity; Water; Water chemistry

While arsenous acid, As(OH)3, has been the subject of a plethora of studies due to its worldwide ubiquity and its toxicity, pentavalent As in the form of arsenic acid, AsO(OH)3, has recently been found in rivers in central Mexico as the most abundant naturally occurring arsenic species. To better un...