Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

被引：70

作者：

Ahlquist, Marten S. G. ^{[1
]}

Norrby, Per-Ola ^{[2
]}

机构：

[1] Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden

[2] Univ Gothenburg, Dept Chem, SE-41296 Gothenburg, Sweden

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2011年 / 50卷 / 49期

关键词：

18-electron rule; density functional theory; dispersion interactions; ligand dissociation; palladium; EFFECTIVE CORE POTENTIALS; OXIDATIVE ADDITION; PALLADIUM(0) COMPLEXES; ENERGY;

D O I：

10.1002/anie.201105928

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

18e R.I.P. The apparent compliance of [Pd(PPh3)4] ("tetrakis") with the 18-electron rule is not due to an electronic preference on the central metal. Pd is valence-saturated already by two ligands. Further ligand addition gives a minor energy gain, and is only possible due to strong back-bonding. Dispersion corrections are needed for properly describing the interactions between the ligands. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：11794 / 11797

页数：4

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