Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418318 | Journal of Molecular Structure: THEOCHEM | 2006 | 5 Pages |
Abstract
A density functional theory investigation on a series of sandwich-type transition metal complexes [(CBO)n]2M (n=4-6; M=transition metals) with carbon boronyls (CBO)n as effective aromatic ligands has been presented in this work at B3LYP level. The ground-states of these complexes possess staggered Dnd symmetries, while the corresponding eclipsed Dnh structures exist as transition states with slightly higher energies (within 5.8Â kJ/mol). Carbon boronyl complexes [(CBO)n]2M are confirmed to be much more stable than their boron carbonyl isomers [(BCO)n]2M, which, on the other hand, take eclipsed ground-states with Dnh symmetries. The carbon boronyl complexes [(BCO)n]2M proposed in this work parallelize the well-known sandwich-type hydrocarbon complexes [CnHn]2M in coordination chemistry with boronyl groups -BO isolobal to -H atoms in corresponding ligands.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Guang-Ming Ren, Si-Dian Li, Chang-Qing Miao,