Journal
JOURNAL OF ORGANOMETALLIC CHEMISTRY
Volume 689, Issue 24, Pages 4384-4394Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2004.06.042
Keywords
density functional calculations; transition metal complexes; transition metal clusters; heterogenous catalysis; metal-carbon bonds
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Funding
- ICREA Funding Source: Custom
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We discuss the impact of density functional electronic structure calculations for understanding the organometallic chemistry of transition metal (TM) surface complexes and clusters. Examples will cover three types of systems, mainly of interest in the context of heterogeneous catalysis: (i) supported carbonyl complexes of rhenium on MgO and of rhodium in zeolites, (ii) TM clusters with CO ligands and adsorbates, and (iii) metal clusters exhibiting chemical bonds with atomic carbon. The first group of case studies promotes the concept that surface groups of oxide supports are bonded to TM complexes in the same way as common (poly-dentate) ligands are bonded in coordination compounds. The second group of examples demonstrates various ligand effects of TM clusters. Finally, we illustrate how carbido centers stabilize TM clusters and modify the propensity for adsorption at the surface of such clusters. (C) 2004 Elsevier B.V. All rights reserved.
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