Anionic Oligomerization of Li2[B12H12] and Li[CB11H12]: An Experimental and Computational Study

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• 作者：Juan Z. D谩valos ; Javier Gonz谩lez ; Andr茅s Guerrero ; Drahom铆r Hnyk ; Josef Holub ; Josep M. Oliva
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 24, 2013
• 年：2013
• 卷：117
• 期：3
• 页码：1495-1501
• 全文大小：468K
• 年卷期：v.117,no.3(January 24, 2013)
• ISSN：1932-7455

文摘

We present an experimental and computational study of the oligomerization in icosahedral closo-(car)boranes Li₂[B₁₂H₁₂] (I) and Li[CB₁₁H₁₂] (II). The experiments were performed on a hybrid ESI-TQ-FT-ICR mass spectrometer equipped with a 7.0 T superconducting magnet. The computational study consisted of finding energy minimum structures for the molecules I, II and the derived anions [B₁₂H₁₂]^{2鈥?/sup>, [CB₁₁H₁₂]鈭?/sup>, [I₂鈥揕i]鈭?/sup>, and [II₂鈥揕i]鈭?/sup>, as well as an estimate for the dissociation energy in the processes [X₂鈥揕i]鈭?/sup> 鈫?X + [X鈥揕i]鈭?/sup> with X = I, II. Comparison of experiments and computations shows an excellent agreement for the bond dissociation energy in the process [II₂鈥揕i]鈭?/sup> 鈫?II + [II鈥揕i]鈭?/sup> with 螖E = 1.5 eV.}