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

被引：7

作者：

Davalos, Juan Z. ^{[1
]}

Gonzalez, Javier ^{[1
]}

Guerrero, Andres ^{[1
]}

Hnyk, Drahomir ^{[2
]}

Holub, Josef ^{[2
]}

Oliva, Josep M. ^{[1
]}

机构：

[1] CSIC, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain

[2] ASCR, Vvi, Inst Inorgan Chem, Husinec Rez 25068, Czech Republic

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 03期

关键词：

CHEMISTRY; ENERGIES;

D O I：

10.1021/jp3102354

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present an experimental and computational study of the oligomerization in icosahedral closo-(car)boranes Li-2[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-), [CB11H12](-), [I-2-Li](-), and [II2-Li](-), as well as an estimate for the dissociation energy in the processes [X-2-Li](-) -> X + [X-Li](-) with X = I, II. Comparison of experiments and computations shows an excellent agreement for the bond dissociation energy in the process [II2-Li](-) -> II + [II-Li](-) with Delta E = 1.5 eV.

引用

页码：1495 / 1501

页数：7

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