Small Ligated Organometallic Pd n Clusters (n= 4 - 12): A DFT Investigation

G. Manca; S. Kahlal; J.-Y. Saillard; R. Marchal; J.-F. Halet

doi:10.1007/s10876-017-1168-2

Journal articles

Small Ligated Organometallic Pd n Clusters (n= 4 - 12): A DFT Investigation

G. Manca S. Kahlal ¹ J.-Y. Saillard ¹ R. Marchal ^{1, *} J.-F. Halet ^{1, *}

* Corresponding author

1 ISCR - Institut des Sciences Chimiques de Rennes

Abstract : DFT calculations were carried out at the BP86/LANL2DZ level of theory to probe the structures and relative stabilities of small and medium size ligated palladium clusters. Results show that optimized geometries satisfactorily mimic experimental structural data. Observed cluster electron counts generally deviate from the expected Wade–Mingos electron counts because of the presence of several non-conical T-shaped ML 3 fragments in the clusters. These species are thermodynamically stable with substantial HOMO–LUMO gaps. © 2017, Springer Science+Business Media New York.

Keywords : Electronic structure Palladium Cluster DFT calculations Electron counting rules

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Journal articles

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Chemical Sciences

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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01515168
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Submitted on : Thursday, April 27, 2017 - 9:46:31 AM
Last modification on : Friday, July 2, 2021 - 10:49:07 AM

Small Ligated Organometallic Pd n Clusters (n= 4 - 12): A DFT Investigation

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Small Ligated Organometallic Pd n Clusters (n= 4 - 12): A DFT Investigation

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