A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]:: trans-bent versus linear geometry

被引：286

作者：

Brynda, M

Gagliardi, L

Widmark, PO

Power, PP

Roos, BO

机构：

[1] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

[2] Univ Geneva, Dept Chim Phys, CH-1211 Geneva, Switzerland

[3] Lund Univ, Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2006年 / 45卷 / 23期

关键词：

ab initio calculations; chromium; density functional calculations; metal-metal interactions; multiple bonds;

D O I：

10.1002/anie.200600110

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) High five: Multiconfigurational quantum chemical methods show that a quintuple bond is present between the two CrI units in the model complex [PhCrCrPh]. The Cr-Cr (1.75 Å) and Cr-Ph (2.02 Å) bonds are shorter than those in the recently reported compound [Ar′CrCrAr′] (Ar′ = 2,6-(2,6-iPr2C 6H3)2C6H3; 1.83 and 2.15 Å, respectively). This difference is attributed to the additional Cr-Ar′ interactions. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：3804 / 3807

页数：4

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