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Issue 21, 2016
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Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(vi) species in the aqueous environment

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Abstract

Microscopic investigation of solvation of selenic acid (H2SeO4) in the aqueous environment has been carried out using the Car–Parrinello molecular dynamics simulation technique. The species deprotonates to HSeO4 in a few picoseconds owing to its low pKa1 value of −3.0. A dynamic equilibrium between HSeO4 and SeO42−, is observed in qualitative agreement with the reported pKa2 value of 1.70. The governing deprotonation mechanism and the structural and dynamic evolutions of the system, particularly the nature of hydrogen bonding, their strengths and lifetimes are investigated comprehensively. A comparison of the vibrational spectra of the species recorded in the gas phase and in the aqueous environment provides further insights on the nature of the interaction between the solute species and water. The results are in good agreement with the available experimental data and other recent computational studies.

Graphical abstract: Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(vi) species in the aqueous environment

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Article information


Submitted
18 Mar 2016
Accepted
28 Apr 2016
First published
28 Apr 2016

Phys. Chem. Chem. Phys., 2016,18, 14561-14568
Article type
Paper

Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(VI) species in the aqueous environment

S. Borah and P. Padma Kumar, Phys. Chem. Chem. Phys., 2016, 18, 14561
DOI: 10.1039/C6CP01835A

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