THE LIPOPHILICALLY WRAPPED POLYION AGGREGATE ([BA6LI3O2](11+) [(OC)-O--(CH3)(3)](11)(OC4H8)(3)), A FACE-SHARING (OCTAHEDRON PLUS PRISMANE) BA6LI3O2 POLYHEDRON IN A HYDROCARBON ELLIPSOID - PREPARATION, SINGLE-CRYSTAL STRUCTURE-ANALYSIS, AND DENSITY-FUNCTIONAL CALCULATIONS

被引：42

作者：

BOCK, H ^{[1
]}

HAUCK, T ^{[1
]}

NATHER, C ^{[1
]}

ROSCH, N ^{[1
]}

STAUFER, M ^{[1
]}

HABERLEN, OD ^{[1
]}

机构：

[1] TECH UNIV MUNICH,LEHRSTUHL THEORET CHEM,D-85747 GARCHING,GERMANY

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH | 1995年 / 34卷 / 12期

关键词：

BARIUM COMPOUNDS; DENSITY FUNCTIONAL CALCULATIONS; LITHIUM COMPOUNDS; POLYION AGGREGATES; STRUCTURE ELUCIDATION;

D O I：

10.1002/anie.199513531

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An amazingly simple access by dissolving barium metal in tBuOH, addition of nBuLi, and crystallization from THF/hexane leads to the polyion aggregate 1. The novel polyhedral Ba6Li3O2 core has a charge of 11+ and is surrounded by an ellipsoidal C56H123 hydrocarbon skin. Density functional calculations for a 33‐center/460‐electron model revealed that it is indeed a polyion aggregate, and that weak interactions exist between the two oxygen centers in the polyhedron. In the second communication the hydrocarbon ellipsoid of the polyion aggregate consists of 24 phenyl groups, and the interactions between them are analyzed. (Figure Presented.) Copyright © 1995 by VCH Verlagsgesellschaft mbH, Germany

引用

页码：1353 / 1355

页数：3

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