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Structure and Fluxionality of B13+ Probed by Infrared Photodissociation Spectroscopy

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Fagiani,  Matias Ruben
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;

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Song,  Xiaowei
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;

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Debnath,  Sreekanta
Molecular Physics, Fritz Haber Institute, Max Planck Society;
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;

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Gewinner,  Sandy
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Schöllkopf,  Wieland
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Citation

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.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002C-426A-C
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+.