期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 56, 期 2, 页码 501-504出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201609766
关键词
anharmonic effects; boron clusters; infrared photodissociation spectroscopy; internal rotation; molecular dynamics simulations
资金
- Deutsche Forschungsgemeinschaft within the Collaborative Research Center [SFB 1109]
- DFG [FI 893/4]
- Alexander von Humboldt Foundation
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-B-11 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(+).
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