Structure and Fluxionality of B13+Probed by Infrared Photodissociation Spectroscopy

Matias R. Fagiani; Xiaowei Song; Petko Petkov; Sreekanta Debnath; Sandy Gewinner; Wieland Schöllkopf; Thomas Heine; André Fielicke; Knut R. Asmis

doi:10.1002/anie.201609766

Structure and Fluxionality of B₁₃⁺Probed by Infrared Photodissociation Spectroscopy

Matias R. Fagiani, Xiaowei Song, Petko Petkov, Sreekanta Debnath, Sandy Gewinner, Wieland Schöllkopf, Thomas Heine, André Fielicke, Knut R. Asmis

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

52 Citations (Scopus)

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⁺.

Original language	English
Pages (from-to)	501-504
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	56
Issue number	2
DOIs	https://doi.org/10.1002/anie.201609766
Publication status	Published - 2017

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)

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title = "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−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+.",

author = "Fagiani, {Matias R.} and Xiaowei Song and Petko Petkov and Sreekanta Debnath and Sandy Gewinner and Wieland Sch{\"o}llkopf and Thomas Heine and Andr{\'e} Fielicke and Asmis, {Knut R.}",

year = "2017",

doi = "10.1002/anie.201609766",

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pages = "501--504",

journal = "Angewandte Chemie - International Edition",

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publisher = "John Wiley and Sons Ltd",

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Structure and Fluxionality of B₁₃⁺Probed by Infrared Photodissociation Spectroscopy. / Fagiani, Matias R.; Song, Xiaowei; Petkov, Petko; Debnath, Sreekanta; Gewinner, Sandy; Schöllkopf, Wieland; Heine, Thomas; Fielicke, André; Asmis, Knut R.

In: Angewandte Chemie - International Edition, Vol. 56, No. 2, 2017, p. 501-504.

Research output: Contribution to journal › Article › peer-review

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AU - Fagiani, Matias R.

AU - Song, Xiaowei

AU - Petkov, Petko

AU - Debnath, Sreekanta

AU - Gewinner, Sandy

AU - Schöllkopf, Wieland

AU - Heine, Thomas

AU - Fielicke, André

AU - Asmis, Knut R.

PY - 2017

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AB - 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+.

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