Opening of an icosahedral boron framework: A combined infrared spectroscopic 
and computational study

Fagiani, Matias Ruben; Zeonjuk, L. Liu; Esser, Tim; Gabel, Detlef; Heine, Thomas; Asmis, Knut R.; Warneke, Jonas

doi:10.1016/j.cplett.2015.02.030

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Opening of an icosahedral boron framework: A combined infrared spectroscopic and computational study

MPS-Authors

/persons/resource/persons45968

Fagiani, Matias Ruben
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;
Molecular Physics, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons85129

Esser, Tim
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig;
Molecular Physics, Fritz Haber Institute, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Fagiani, M. R., Zeonjuk, L. L., Esser, T., Gabel, D., Heine, T., Asmis, K. R., et al. (2015). Opening of an icosahedral boron framework: A combined infrared spectroscopic and computational study. Chemical Physics Letters, 625, 48-52. doi:10.1016/j.cplett.2015.02.030.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-C261-F

Abstract

The opening of an icosahderal boron cage in the periodinated closo-dodecaborate B₁₂I₁₂^2- upon deiodination is studied using cryogenic ion trap vibrational spectroscopy combined with electronic structure calculations. Comparison of simulated vibrational spectra to the infrared photodissociation spectra of messenger-tagged B₁₂I₁₂^2- and B₁₂I_n^- (n = 7–9) formed by skimmer collision induced dissociation shows that the larger clusters absorb exclusively below 975 cm^-1
and hence exhibit quasi-icosahedral B₁₂-cage structures, while the higher energy absorptions in-between 1000 and 1300 cm^-1
observed for n = 7 can only be recovered by considering a breakup of the icosahedral cage upon deiodination from n = 8 to n = 7.