2015
DOI: 10.1002/chem.201503489
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Theoretical Study of Pd11Si6 Nanosheet Compounds Including Seven‐Coordinated Si Species and Its Ge Analogues

Abstract: Nanosheet compounds Pd11 (SiiPr)2 (SiiPr2 )4 (CNtBu)10 (1) and Pd11 (SiiPr)2 (SiiPr2 )4 (CNMes)10 (2), containing two Pd7 (SiiPr)(SiiPr2 )2 (CNR)4 plates (R=tBu or Mes) connected with three common Pd atoms, were investigated with DFT method. All Pd atoms are somewhat positively charged and the electron density is accumulated between the Pd and Si atoms, indicating that a charge transfer (CT) occurs from the Pd to the Si atoms of the SiMe2 and SiMe groups. Negative regions of the Laplacian of the electron densi… Show more

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Cited by 13 publications
(2 citation statements)
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“…This indicates that the structure of the cluster can be tuned by changing the auxiliary ligand on the metal. Theoretical calculations were also used to elucidate the electronic structure and bonding nature of these clusters [34]. Along the same line, in this study we intend to use octaisopropylcyclotetrasilane (3) (Chart 1) having four Si-Si bonds as a template for the clustering of palladium species.…”
Section: Introductionmentioning
confidence: 99%
“…This indicates that the structure of the cluster can be tuned by changing the auxiliary ligand on the metal. Theoretical calculations were also used to elucidate the electronic structure and bonding nature of these clusters [34]. Along the same line, in this study we intend to use octaisopropylcyclotetrasilane (3) (Chart 1) having four Si-Si bonds as a template for the clustering of palladium species.…”
Section: Introductionmentioning
confidence: 99%
“…More recently, several low-valent Pd nanoclusters that do not contain CO or phosphine co-ligands have also been reported, such as [Pd 3 (μ 3 -C 7 H 7 ) 2 ] 2+ , [Pd 13 (μ 4 -C 7 H 7 ) 6 ] 2+ , , and [Pd 6 (μ-GePh 2 ) 2 (CN-2,6-Me 2 C 6 H 3 ) 8 (μ-CN-2,6-Me 2 C 6 H 3 ) 2 ] . Other noteworthy Pd nanoclusters include the Pd 11 nanosheet, [Pd 11 (Si i Pr) 2 (Si i Pr 2 ) 4 (CN t Bu) 10 ], , the Pd 5 nanosheet, [Pd 5 (C 18 H 12 ) 2 ] 2– , and the Pd 6 “bow-tie” cluster, [Pd 6 Cl 2 (SiPh 2 ) 2 (CN t Bu) 8 ] . While these complexes do not contain CO or PR 3 , in many cases they still contain π-accepting ligands, such as isocyanides, tropylium cation (C 7 H 7 + ), and silylenes. , That said, Pd nanoclusters are still relatively rare, and only handful of ligands are known to stabilize this class of materials.…”
Section: Introductionmentioning
confidence: 99%