Hydrolytic conversion of AsO(-3)4 to HAsO(-2)4: a QMCF MD study.
A quantum mechanical charge field molecular dynamics (QMCF MD) study of AsO in water was carried out to gain insight into its conversion from the hydrated anion resulting in OH(-) ions and HAsO, which occurs on the scale of a few hundred femtoseconds. The OH(-) ion undergoes further proton exchange with water molecules, while HAsO is a stable species.
Bhattacharjee
Anirban
A
Theoretical Chemistry Division Institute of General, Inorganic and Theoretical Chemistry University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Hofer
Thomas S
TS
Pribil
Andreas B
AB
Randolf
Bernhard R
BR
Rode
Bernd M
BM
D001151:Arsenic / Q000737:chemistry*; D001152:Arsenicals / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013997:Time Factors; D014867:Water / Q000737:chemistry
D001152:Arsenicals; D014867:Water; D001151:Arsenic