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Transition metal–boron complexes B n M: From bowls ( n = 8–14) to tires ( n = 14)
Author(s) -
Li SiDian,
Miao ChangQing,
Guo JinChang,
Ren GuangMing
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20497
Subject(s) - boron , transition metal , metal , chemistry , materials science , crystallography , metallurgy , organic chemistry , catalysis
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