Structure and Fluxionality of B13+Probed by Infrared Photodissociation Spectroscopy

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Matias R. Fagiani - , Leipzig University, Fritz Haber Institute of the Max Planck Society (Author)
  • Xiaowei Song - , Leipzig University, Fritz Haber Institute of the Max Planck Society (Author)
  • Petko Petkov - , Leipzig University (Author)
  • Sreekanta Debnath - , Leipzig University, Fritz Haber Institute of the Max Planck Society (Author)
  • Sandy Gewinner - , Fritz Haber Institute of the Max Planck Society (Author)
  • Wieland Schöllkopf - , Fritz Haber Institute of the Max Planck Society (Author)
  • Thomas Heine - , Leipzig University (Author)
  • André Fielicke - , Technical University of Berlin (Author)
  • Knut R. Asmis - , Leipzig University (Author)

Abstract

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+.

Details

Original languageEnglish
Pages (from-to)501-504
Number of pages4
JournalAngewandte Chemie - International Edition
Volume56
Issue number2
Publication statusPublished - 9 Jan 2017
Peer-reviewedYes
Externally publishedYes

External IDs

PubMed 27918141

Keywords

ASJC Scopus subject areas

Keywords

  • anharmonic effects, boron clusters, infrared photodissociation spectroscopy, internal rotation, molecular dynamics simulations