Hydrolytic conversion of AsO−34 to HAsO−24: a QMCF MD study

Anirban Bhattacharjee; Thomas S. Hofer; Andreas B. Pribil; Bernhard R. Randolf; Bernd M. Rode

doi:10.1039/B927138D

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Hydrolytic conversion of AsO ⁻³₄ to HAsO ⁻²₄: a QMCF MD study

Anirban Bhattacharjee,^a Thomas S. Hofer,^a Andreas B. Pribil,^a Bernhard R. Randolf^a and Bernd M. Rode*^a

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^a Theoretical Chemistry Division Institute of General, Inorganic and Theoretical Chemistry University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria
E-mail: Bernd.M.Rode@uibk.ac.at
Fax: +43-512-507-2714
Tel: +43-512-507-5161

Abstract

A quantum mechanical charge field molecular dynamics (QMCF MD) study of AsO⁻³₄ in water was carried out to gain insight into its conversion from the hydrated anion resulting in OH⁻ ions and HAsO⁻²₄, which occurs on the scale of a few hundred femtoseconds. The OH⁻ ion undergoes further proton exchange with water molecules, while HAsO⁻²₄ is a stable species.

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Article information

DOI: https://doi.org/10.1039/B927138D
Article type: Paper
Submitted: 23 Dec 2009
Accepted: 05 Mar 2010
First published: 15 Apr 2010

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Phys. Chem. Chem. Phys., 2010,12, 6244-6246

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Hydrolytic conversion of AsO⁻³₄ to HAsO⁻²₄: a QMCF MD study

A. Bhattacharjee, T. S. Hofer, A. B. Pribil, B. R. Randolf and B. M. Rode, Phys. Chem. Chem. Phys., 2010, 12, 6244 DOI: 10.1039/B927138D

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