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+.
Original language | English |
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Pages (from-to) | 501-504 |
Number of pages | 4 |
Journal | Angewandte Chemie - International Edition |
Volume | 56 |
Issue number | 2 |
DOIs | |
Publication status | Published - 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)