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Structure and Fluxionality of B 13 + Probed by Infrared Photodissociation Spectroscopy
Author(s) -
Fagiani Matias R.,
Song Xiaowei,
Petkov Petko,
Debnath Sreekanta,
Gewinner Sandy,
Schöllkopf Wieland,
Heine Thomas,
Fielicke André,
Asmis Knut R.
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201609766
Subject(s) - isotopologue , photodissociation , infrared spectroscopy , spectroscopy , infrared , chemistry , density functional theory , spectral line , boron , atomic physics , molecule , physics , computational chemistry , photochemistry , optics , organic chemistry , quantum mechanics , astronomy
We use cryogenic ion vibrational spectroscopy to characterize the structure and fluxionality of the magic number boron cluster B 13 + . The infrared photodissociation (IRPD) spectrum of the D 2 ‐tagged all‐ 11 B isotopologue of B 13 + 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 B 13 + 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 B 13 + .