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

被引：0

作者：

Manca, Gabriele ^{[1
,2
]}

Kahlal, Samia ^{[1
]}

Saillard, Jean-Yves ^{[1
]}

Marchal, Remi ^{[1
]}

Halet, Jean-Francois ^{[1
]}

机构：

[1] Univ Rennes 1, CNRS, Inst Sci Chim Rennes, UMR 6226, F-35042 Rennes, France

[2] CNR, Ist Chim Composti Organometall, ICCOM, Via Madonna del Piano 10, I-50019 Florence, Italy

来源：

JOURNAL OF CLUSTER SCIENCE | 2017年 / 28卷 / 02期

关键词：

Cluster; DFT calculations; Electron counting rules; Electronic structure; Palladium; MOLECULAR-ORBITAL ANALYSIS; TRANSITION-METAL CLUSTERS; X-RAY-STRUCTURE; CRYSTAL-STRUCTURE; CARBONYL CLUSTER; BORANE ANIONS; PALLADIUM; APPROXIMATION; COMPLEXES; FRAGMENTS;

D O I：

10.1007/s10876-017-1168-2

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 fragments in the clusters. These species are thermodynamically stable with substantial HOMO-LUMO gaps.

引用

页码：853 / 868

页数：16

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