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Structure and Fluxionality of B13+ Probed by Infrared Photodissociation Spectroscopy

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+.

A molecular ball bearing: The first spectroscopic evidence for the exceptional fluxionality of the magic number boron cluster B13+ is presented. The vibrational spectrum of D2‐tagged 11B13+ is reported and assigned to a planar boron double‐wheel structures based on a comparison to results from density‐functional‐theory computations. The spectral fingerprint of internal quasi‐rotation is identified with the aid of molecular dynamics simulations.

Autoren:   Matias R. Fagiani, Xiaowei Song, Petko Petkov, Sreekanta Debnath, Sandy Gewinner, Wieland Schöllkopf, Thomas Heine, André Fielicke, Knut R. Asmis
Journal:   Angewandte Chemie International Edition
Jahrgang:   2016
Seiten:   n/a
DOI:   10.1002/anie.201609766
Erscheinungsdatum:   05.12.2016
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