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  Structure and Fluxionality of B13+ Probed by Infrared Photodissociation Spectroscopy

Fagiani, M. R., Song, X., Petkov, P., Debnath, S., Gewinner, S., Schöllkopf, W., et al. (2017). Structure and Fluxionality of B13+ Probed by Infrared Photodissociation Spectroscopy. Angewandte Chemie International Edition, 56(2), 501-504. doi:10.1002/anie.201609766.

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 Creators:
Fagiani, Matias Ruben1, 2, Author              
Song, Xiaowei1, 2, Author              
Petkov, Petko2, Author
Debnath, Sreekanta1, 2, Author              
Gewinner, Sandy1, Author              
Schöllkopf, Wieland1, Author              
Heine, Thomas2, Author
Fielicke, André3, Author
Asmis, Knut R.2, Author
Affiliations:
1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, ou_persistent22              
3Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstraße 36, 10623 Berlin (Germany), ou_persistent22              

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 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−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+.

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 Dates: 2016-10-052017-01-032017-01-09
 Publication Status: Published in print
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.201609766
 Degree: -

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Title: Angewandte Chemie International Edition
  Other : Angew. Chem., Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: 4 Volume / Issue: 56 (2) Sequence Number: - Start / End Page: 501 - 504 Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851