Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding

We launched a combined negative ion photoelectron spectroscopy and multiscale theoretical investigation on the geometric and electronic structures of a series of acetonitrile-solvated dodecaborate clusters, i.e., B12H122−·nCH3CN (n = 1–4). The electron binding energies of B12H122−·nCH3CN are observe...

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Veröffentlicht in:	The Journal of chemical physics 2024-02, Vol.160 (5)
Hauptverfasser:	Peng, Xiaogai, Cao, Wenjin, Hu, Zhubin, Yang, Yan, Sun, Zhenrong, Wang, Xue-Bin, Sun, Haitao
Format:	Artikel
Sprache:	eng
Schlagworte:	ab-initio molecular dynamics Acetonitrile Anions chemical bonding Clusters density functional theory electronic structure Electrons Evolution Hydrogen bonds INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY intermolecular forces ions and properties Molecular dynamics Negative ions photoelectron spectroscopy Photoelectrons Quantum theory quantum theory of atoms in molecules Surface charge vertical detachment energy weak interactions
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