Highly Structured Water Networks in Microhydrated Dodecaborate Clusters

Jiang, Yanrong; Cai, Zhaojie; Yuan, Qinqin; Cao, Wenjin; Hu, Zhubin; Sun, Haitao; Wang, Xue-Bin; Sun, Zhenrong

doi:10.1021/acs.jpclett.2c03537

Title: Highly Structured Water Networks in Microhydrated Dodecaborate Clusters

Journal Article · Wed Dec 14 00:00:00 UTC 2022 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.2c03537 · OSTI ID:1907812

Jiang, Yanrong ^[1]; Cai, Zhaojie ^[2]; Yuan, Qinqin ^[3];

^[1]; Hu, Zhubin ^[2];

^[4];

^[3]; Sun, Zhenrong ^[1]

East China Normal University (ECNU), Shanghai (China); Shanxi University, Taiyuan (China)
East China Normal University (ECNU), Shanghai (China)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
East China Normal University (ECNU), Shanghai (China); Shanxi University, Taiyuan (China); New York University Shanghai (China)

Here, we report a combined photoelectron spectroscopy and theoretical investigation of a series of size-selected hydrated closo-dodecaborate clusters B₁₂X₁₂^2–·nH₂O (X = H, F, or I; n = 1–6). Distinct structural arrangements of water clusters from monomer to hexamer can be achieved by using different B₁₂X₁₂^2– bases, illustrating the evident solute specificity. Because B–H···H–O dihydrogen bonds are stronger than O···H–O hydrogen bonds in water, the added water molecules are arranged in a unified binding mode by forming highly structured water networks manipulated by B₁₂H₁₂^2–. As a comparison, the hydrated B₁₂F₁₂^2– clusters display similar water evolution for n values of 1 and 2 but different binding modes for larger clusters, while water networks in B₁₂I₁₂^2– share similarities with the free water clusters. This finding provides a consistent picture of the structural diversity of hydrogen bonding networks in microhydrated dodecaborates and a molecular-level understanding of microsolvation dynamics in aqueous borate chemistry.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: National Natural Science Foundation of China; Shanghai Rising-Star Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1907812

Report Number(s):: PNNL-SA-179086

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 50 Vol. 13; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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