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

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

Research output: Contribution to journalArticle

16 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)48-52
Number of pages5
JournalChemical Physics Letters
Volume625
DOIs
Publication statusPublished - 2015 Apr 1

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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