Exploring Water Binding Motifs to an Excess Electron via X2–(H2O) [X = O, F]

Mong-Feng Chiou; Wen-Shyan Sheu

doi:10.1021/jp3030232

Exploring Water Binding Motifs to an Excess Electron via X2–(H2O) [X = O, F]

The Journal of Physical Chemistry A ◽

10.1021/jp3030232 ◽

2012 ◽

Vol 116 (29) ◽

pp. 7694-7702 ◽

Cited By ~ 1

Author(s):

Mong-Feng Chiou ◽

Wen-Shyan Sheu

Keyword(s):

Excess Electron ◽

Water Binding ◽

Binding Motifs

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Evolution of excess electron binding motifs under both internal-push (from exo C-F bonds) and external-push (from endo C-F bonds) electron effects in endohedral metallofullerenes with endo C-F bonds

Journal of Physical Organic Chemistry ◽

10.1002/poc.2899 ◽

2012 ◽

Vol 25 (8) ◽

pp. 674-679 ◽

Cited By ~ 3

Author(s):

Yin-Feng Wang ◽

Qing Wang ◽

Zhuo Li ◽

Zhi-Ru Li ◽

Jiangen Huang ◽

...

Keyword(s):

Excess Electron ◽

Binding Motifs ◽

Endohedral Metallofullerenes ◽

Electron Effects ◽

Electron Binding

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Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20)

International Journal of Molecular Sciences ◽

10.3390/ijms22116026 ◽

2021 ◽

Vol 22 (11) ◽

pp. 6026

Author(s):

Ethan M. Cunningham ◽

Thomas Taxer ◽

Jakob Heller ◽

Milan Ončák ◽

Christian van der Linde ◽

...

Keyword(s):

Metal Ion ◽

Density Functional ◽

Metal Corrosion ◽

Water Molecules ◽

Functional Theory ◽

Irmpd Spectroscopy ◽

Water Binding ◽

Binding Motifs ◽

Metal Centers ◽

Infrared Multiple Photon Dissociation

Investigating metal-ion solvation—in particular, the fundamental binding interactions—enhances the understanding of many processes, including hydrogen production via catalysis at metal centers and metal corrosion. Infrared spectra of the hydrated zinc dimer (Zn2+(H2O)n; n = 1–20) were measured in the O–H stretching region, using infrared multiple photon dissociation (IRMPD) spectroscopy. These spectra were then compared with those calculated by using density functional theory. For all cluster sizes, calculated structures adopting asymmetric solvation to one Zn atom in the dimer were found to lie lower in energy than structures adopting symmetric solvation to both Zn atoms. Combining experiment and theory, the spectra show that water molecules preferentially bind to one Zn atom, adopting water binding motifs similar to the Zn+(H2O)n complexes studied previously. A lower coordination number of 2 was observed for Zn2+(H2O)3, evident from the highly red-shifted band in the hydrogen bonding region. Photodissociation leading to loss of a neutral Zn atom was observed only for n = 3, attributed to a particularly low calculated Zn binding energy for this cluster size.

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