期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 123, 期 3-4, 页码 317-325出版社
SPRINGER
DOI: 10.1007/s00214-009-0551-y
关键词
Density-functional theory; Metallorganic complex; Solvated metal clusters; sigma-interaction; pi-interaction
资金
- Italian CNR
- European Community [NMP-CT-2004001594]
A theoretical first-principles study of Pt (n) (ligand) (m) (n = 1-3) metallorganic complexes is performed, by varying the number of metal atoms and the nature and number of organic coordinate ligands (specifically, vinylic and arylic ligands). For each system, the nature of the bonding, the structure and the energetics of the metal/organic-species interaction are analyzed to derive information on the growth of coated metal clusters in solution. It is found that two r,gimes can be distinguished: a coordinatively saturated r,gime, in which the ratio among the number of ligands and the number of metal atoms is high and a ligand/organic pi-interaction mode is preferred, and a coordinatively unsaturated r,gime, in which the ligand/metal ratio is low and a ligand/organic sigma-interaction mode is preferred. Reactive channels, such as oxidative insertion of Pt into C-H bonds with the corresponding formation of platinum hydride species, can be opened in the latter r,gime.
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