Structure and Fluxionality of B13+Probed by Infrared Photodissociation Spectroscopy

Matias R. Fagiani, Xiaowei Song, Petko Petkov, Sreekanta Debnath, Sandy Gewinner, Wieland Schöllkopf, Thomas Heine, André Fielicke, Knut R. Asmis

Research output: Contribution to journalArticlepeer-review

74 Citations (Scopus)


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−1and 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+.

Original languageEnglish
Pages (from-to)501-504
Number of pages4
JournalAngewandte Chemie - International Edition
Issue number2
Publication statusPublished - 2017 Jan 9

Bibliographical note

Funding Information:
This work has been supported by Deutsche Forschungsgemeinschaft within the Collaborative Research Center SFB 1109 and by a DFG research grant (FI 893/4). X.S. thanks the Alexander von Humboldt Foundation for a post-doctoral research fellowship. ZIH Dresden is gratefully acknowledged for providing high-performance computing resources.

Publisher Copyright:
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)


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