Transition metal–boron complexes BnM: From bowls (n = 8–14) to tires (n = 14)
✍ Scribed by Si-Dian Li; Chang-Qing Miao; Jin-Chang Guo; Guang-Ming Ren
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 436 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
Transition metal–boron complexes B__~n~M have been predicted at density functional theory level to be molecular bowls (n = 8–14) hosting a transition metal atom (M) inside or molecular tires (n = 14) centered with a transition metal atom. Small B~n~__ clusters prove to be effective inorganic ligands to all the VB–VIIIB transition metal elements in the periodic table. Density functional evidences obtained in this work strongly suggest that bowl‐shaped fullerene analogues of B__~n~__ units exist in small B__~n~M complexes and the bowl‐to‐tire structural transition occur to the first‐row transition metal complexes B~n~M (M = Mn, Fe, Co) at n = 14, a size obviously smaller than n = 20 where the 2D‐3D structural transition occurs to bare B~n~. The half‐sandwich‐type B~12~Cr (C~3__v~), full sandwich‐type (B~12~)~2~Cr (D~3__d__~), bowl‐shaped B~14~Fe (C~2~), and tire‐shaped B~14~Fe (D~7__d__~) and B~14~Fe^−^ (C~7__v__~) are the most interesting prototypes to be targeted in future experiments. These B__~n~M complexes may serve as building blocks to form extended boron‐rich B~n~M~m~__ tubes or cages (m ≥ 2) or as structural units to be placed inside carbon nanotubes with suitable diameters. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006