A Stable Derivative of the Global Minimum on the Si6H6 Potential Energy Surface

被引：116

作者：

Abersfelder, Kai ^{[1
]}

White, Andrew J. P. ^{[1
]}

Berger, Raphael J. F. ^{[2
]}

Rzepa, Henry S. ^{[1
]}

Scheschkewitz, David ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

[2] Salzburg Univ, FB Mat Wissensch & Phys, Abt Mat Chem Paris Lodron, A-5020 Salzburg, Austria

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2011年 / 50卷 / 34期

基金：

英国工程与自然科学研究理事会;

关键词：

cluster compounds; density functional calculations; inorganic synthesis; isomerization; silicon; HYDROGENATED SILICON CLUSTERS; CRYSTAL-STRUCTURE; VALENCE-BOND; RELATIVE STABILITIES; ELECTRONIC-STRUCTURE; RING CURRENTS; SILYL CATION; AROMATICITY; CHEMISTRY; HEXASILABENZENE;

D O I：

10.1002/anie.201102623

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Silicon shuffle minimizes energy: Isomerization of the dismutational isomer of hexasilabenzene (see structure; R=2,4,6-iPr3C6H 2) produces the Si-bridged propellane, a stable representative of the global minimum on the Si6H6 energy surface, which, despite its mass, can be distilled without decomposition. Its halogenation proceeds in the bridgehead positions. Unprecedented 29Si NMR data of the new Si6R6 isomer is explained with magnetically induced cluster currents. © 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：7936 / 7939

页数：4

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