Computational Studies of Structures and Properties of Metallaboranes. Part 3: Protonated Iron Bis(dicarbollide), [3-Fe-(1,2-C2B9H11)2H]-
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- 作者：Michael Bü ; hl ; Drahomí ; r Hnyk ; Jan Machá ;
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- 刊名：Inorganic Chemistry
- 出版年：2007
- 出版时间：March 5, 2007
- 年：2007
- 卷：46
- 期：5
- 页码：1771 - 1777
- 全文大小：171K
- 年卷期：v.46,no.5(March 5, 2007)
- ISSN：1520-510X
文摘
On the basis of the energies and 11B NMR chemical shifts computed at the BP86/AE1(*) and GIAO-B3LYP/II'levels of density functional theory, respectively, the structure of the long-known protonated iron(II) bis(dicarbollide)can be assigned to a staggered isomer with a cisoid conformation of the carborane ligands. In the unprotonatedspecies, in contrast, these ligands adopt the usual trans orientation, suggesting that suitable control of protonation/deprotonation equilibria could induce rotary motion at the molecular level.