Structure and Fluxionality of B₁₃⁺ Probed by Infrared Photodissociation Spectroscopy

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• 作者：Matias R. Fagiani ; Dr. Xiaowei Song ; Dr. Petko Petkov ; Sreekanta Debnath ; Sandy Gewinner ; Dr. Wieland Schö ; llkopf ; Prof. Thomas Heine ; Dr. André ; Fielicke and Prof. Knut R. Asmis
• 刊名：Angewandte Chemie International Edition
• 出版年：2017
• 出版时间：January 9, 2017
• 年：2017
• 卷：56
• 期：2
• 页码：501-504
• 全文大小：1775K
• ISSN：1521-3773

文摘

We use cryogenic ion vibrational spectroscopy to characterize the structure and fluxionality of the magic number boron cluster B₁₃⁺. The infrared photodissociation (IRPD) spectrum of the D₂-tagged all-¹¹B isotopologue of B₁₃⁺ is reported in the spectral range from 435 to 1790 cm⁻¹ and unambiguously assigned to a planar boron double wheel structure based on a comparison to simulated IR spectra of low energy isomers from density-functional-theory (DFT) computations. Born–Oppenheimer DFT molecular dynamics simulations show that B₁₃⁺ exhibits internal quasi-rotation already at 100 K. Vibrational spectra derived from these simulations allow extracting the first spectroscopic evidence from the IRPD spectrum for the exceptional fluxionality of B₁₃⁺.