January 13, 2023
Journal Article

Highly Structured Water Networks in Microhydrated Dodecaborate Clusters


ABSTRACT: We report a combined negative ion photoelectron spectroscopy and theoretical investigation on a series of size-selected hydrated closo-dodecaborate 2- clusters B12X12 ·nH2O (X = H, F, I; n = 1 – 6). Distinct structural arrangements of 2- water clusters from monomer to hexamer can be achieved by using different B12X12 bases (X = H, F, I), illustrating evident solute specificity. Due to the superior strength of B-H···H-O dihydrogen bonds (solute – solvent) versus conventional O···H-O hydrogen bonds in water (solvent – solvent), the added water molecules are arranged in a unified binding mode by forming highly structured water networks manipulated by 2-. As a comparison, the hydrated B F 2- clusters display similar water B12H12 12 12 evolution patterns for monomer and dimer, but different binding modes for larger 2- clusters, while the hydrated B12I12 share similarities with the free water clusters. The present finding provides a consistent picture of the structural diversity of the hydrogen- bonding networks in the microhydrated dodecaborate clusters, and a molecular-level understanding of the microsolvation dynamics in aqueous borate chemistry.

Published: January 13, 2023


Jiang Y., Z. Cai, Q. Yuan, W. Cao, Z. Hu, H. Sun, and X. Wang, et al. 2022. Highly Structured Water Networks in Microhydrated Dodecaborate Clusters. The Journal of Physical Chemistry Letters 13, no. 50:11787–11794. PNNL-SA-179086. doi:10.1021/acs.jpclett.2c03537

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