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

Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations. Feng, G., Liu, C., Zeng, Z., Hou, G., Xu, H., & Zheng, W. Phys. Chem. Chem. Phys., 19(23):15562-15569, Royal Society of Chemistry, 2017.

Paper

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

Website abstract bibtex

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.

@article{
 title = {Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations},
 type = {article},
 year = {2017},
 identifiers = {[object Object]},
 pages = {15562-15569},
 volume = {19},
 websites = {http://xlink.rsc.org/?DOI=C7CP02965A},
 publisher = {Royal Society of Chemistry},
 id = {efe1ad17-c75e-3fef-b3f3-9e79c5e63118},
 created = {2017-09-25T21:35:46.743Z},
 file_attached = {true},
 profile_id = {d9afaf2c-7159-3498-8848-791b27a3a9b2},
 last_modified = {2020-03-05T18:33:49.593Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 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.},
 bibtype = {article},
 author = {Feng, Gang and Liu, Cheng-Wen and Zeng, Zhen and Hou, Gao-Lei and Xu, Hong-Guang and Zheng, Wei-Jun},
 journal = {Phys. Chem. Chem. Phys.},
 number = {23}
}

Downloads: 0