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

74 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 Jan 9

Bibliographical note

Funding Information:
This work has been supported by Deutsche Forschungsgemeinschaft within the Collaborative Research Center SFB 1109 and by a DFG research grant (FI 893/4). X.S. thanks the Alexander von Humboldt Foundation for a post-doctoral research fellowship. ZIH Dresden is gratefully acknowledged for providing high-performance computing resources.

Publisher Copyright:
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)

Access to Document

10.1002/anie.201609766

Cite this

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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.}",

note = "Funding Information: This work has been supported by Deutsche Forschungsgemeinschaft within the Collaborative Research Center SFB 1109 and by a DFG research grant (FI 893/4). X.S. thanks the Alexander von Humboldt Foundation for a post-doctoral research fellowship. ZIH Dresden is gratefully acknowledged for providing high-performance computing resources. Publisher Copyright: {\textcopyright} 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",

year = "2017",

month = jan,

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doi = "10.1002/anie.201609766",

language = "English",

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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.

N1 - Funding Information: This work has been supported by Deutsche Forschungsgemeinschaft within the Collaborative Research Center SFB 1109 and by a DFG research grant (FI 893/4). X.S. thanks the Alexander von Humboldt Foundation for a post-doctoral research fellowship. ZIH Dresden is gratefully acknowledged for providing high-performance computing resources. Publisher Copyright: © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

PY - 2017/1/9

Y1 - 2017/1/9

N2 - 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+.

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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