Structure and Fluxionality of B13+Probed by Infrared Photodissociation Spectroscopy

Fagiani MR, Song X, Petkov P, Debnath S, Gewinner S, Schoellkopf W, Heine T, Fielicke A, Asmis KR (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Angewandte Chemie International Edition Wiley

Book Volume: 56

Pages Range: 501-504

Journal Issue: 2

DOI: 10.1002/anie.201609766

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⁺.

Involved external institutions

Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)

Germany (DE) Technische Universität Berlin

Germany (DE) Universität Leipzig

Germany (DE)

How to cite

APA:

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

MLA:

Fagiani, Matias R., et al. "Structure and Fluxionality of B13+Probed by Infrared Photodissociation Spectroscopy." Angewandte Chemie International Edition 56.2 (2017): 501-504.

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