Influence of F- Coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations

• Main Authors: Bogatko, S, Cauet, E, Geerlings, P
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: 2011
• Subjects: aluminum-fluoride complexes salmon salmo-salar aqueous aluminum fluoroaluminate complexes southern-norway water exchange nmr chemistry speciation molecules; Alf; Norway; Salmo salar
• Online Access: http://discovery.ucl.ac.uk/1432075/

Aqua/hydroxo mononuclear Al3+ species coordinated by F in aqueous solution are investigated using density functional theory (DFT B3LYP/6-311++G(d,p)) and the polarized continuum model (PCM). Optimized gas-phase geometries have been obtained for the species AlF(OH)(n)(H2O)(m)((2-n)+) in which n = 0,...