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

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

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

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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: http://hdl.handle.net/11858/00-001M-0000-0026-C261-F
Abstract
The opening of an icosahderal boron cage in the periodinated closo-dodecaborate B12I122- 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 B12I122- and B12In- (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.