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

doi:10.1016/j.cplett.2015.02.030

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	48-52
Number of pages	5
Journal	Chemical Physics Letters
Volume	625
DOIs	https://doi.org/10.1016/j.cplett.2015.02.030
Publication status	Published - 2015 Apr 1

Bibliographical note

Funding Information:
LLZ and TH acknowledge financial support by EC-ITN-IRSES action “TEMM1P”, GA 295172.

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2015.02.030

Cite this

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title = "Opening of an icosahedral boron framework: A combined infrared spectroscopic and computational study",

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.",

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T2 - A combined infrared spectroscopic and computational study

AU - Fagiani, Matias R.

AU - Liu Zeonjuk, L.

AU - Esser, Tim K.

AU - Gabel, Detlef

AU - Heine, Thomas

AU - Asmis, Knut R.

AU - Warneke, Jonas

PY - 2015/4/1

Y1 - 2015/4/1

N2 - 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.

AB - 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.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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