Issue 23, 2017

Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations

Abstract

To understand the initial hydration processes of MgCl2, we measured photoelectron spectra of MgCl2(H2O)n (n = 0–6) and conducted ab initio calculations on MgCl2(H2O)n and their neutral counterparts up to n = 7. A dramatic drop in the vertical detachment energy (VDE) was observed upon addition of the first water molecule to bare MgCl2. This large variation in VDE can be associated with the charge-transfer-to-solvent (CTTS) effect occurring in the MgCl2(H2O)n clusters, as hydration induces transfer of the excess electron of MgCl2 to the water molecules. Investigation of the separation of Cl–Mg2+ ion pair shows that, in MgCl2(H2O)n anions, breaking of the first Mg–Cl bond occurs at n = 4, while breaking of the second Mg–Cl bond takes place at n = 6. For neutral MgCl2(H2O)n clusters, breaking of the first Mg–Cl bond starts at n = 7.

Graphical abstract: Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations

Supplementary files

Article information

Article type
Paper
Submitted
05 May 2017
Accepted
23 May 2017
First published
23 May 2017

Phys. Chem. Chem. Phys., 2017,19, 15562-15569

Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations

G. Feng, C. Liu, Z. Zeng, G. Hou, H. Xu and W. Zheng, Phys. Chem. Chem. Phys., 2017, 19, 15562 DOI: 10.1039/C7CP02965A

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