Theoretical investigation of water exchange on the nanometer-sized polyoxocation AlO4Al12(OH)24(H2O)12(7+) (Keggin-Al13) in aqueous solution.
Reaction pathways, solvent effects and reaction parameters have been investigated for the water exchange on Keggin-Al13 in the aqueous solution by performing supermolecule density functional theory calculations. The calculated results suggest a dissociative (D) mechanism for water exchange on Keggin-Al13 in the aqueous solution and indicate that both the explicit solvent effect and bulk solvent effect have obvious influence on the energy barriers.
School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China, Nanjing University, Nanjing 210093, China.
Zhaosheng
Z
Qian
Hui
H
Feng
Wenjing
W
Yang
Shuping
S
Bi
D017607:Aluminum Compounds / Q000737:chemistry*; D000536:Aluminum Hydroxide / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D012996:Solutions; D014867:Water / Q000737:chemistry*
D017607:Aluminum Compounds; D012996:Solutions; D014867:Water; D000536:Aluminum Hydroxide