The Lipophilically Wrapped Polyion Aggregate {[Ba6Li3O2]11+ [−OC(CH3)3]11(OC4H8)3}, a Face‐Sharing (Octahedron + Prismane) Ba6Li3O2 Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations

Hans Bock; Tim Hauck; Christian Näther; Notker Rösch; Markus Staufer; Oliver D. Häberlen

doi:10.1002/anie.199513531

The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations

Hans Bock
, Tim Hauck
, Christian Näther
, Notker Rösch
, Markus Staufer
, Oliver D. Häberlen

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Johann Wolfgang Goethe University
Technical University of Munich

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Abstract

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.)

Original language	English
Pages (from-to)	1353-1355
Number of pages	3
Journal	Angewandte Chemie International Edition in English
Volume	34
Issue number	12
DOIs	https://doi.org/10.1002/anie.199513531
State	Published - 7 Jul 1995

Keywords

barium compounds
density functional calculations
lithium compounds
polyion aggregates
structure elucidation

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Bock, H., Hauck, T., Näther, C., Rösch, N., Staufer, M., & Häberlen, O. D. (1995). The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations. Angewandte Chemie International Edition in English, 34(12), 1353-1355. https://doi.org/10.1002/anie.199513531

Bock, Hans ; Hauck, Tim ; Näther, Christian et al. / The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid : Preparation, Single Crystal Structure Analysis, and Density Functional Calculations. In: Angewandte Chemie International Edition in English. 1995 ; Vol. 34, No. 12. pp. 1353-1355.

@article{a62d8a8697d14ce29b09c9500acb6185,

title = "The Lipophilically Wrapped Polyion Aggregate \{[Ba6Li3O2]11+ [−OC(CH3)3]11(OC4H8)3\}, a Face‐Sharing (Octahedron + Prismane) Ba6Li3O2 Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations",

abstract = "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.)",

keywords = "barium compounds, density functional calculations, lithium compounds, polyion aggregates, structure elucidation",

author = "Hans Bock and Tim Hauck and Christian N{\"a}ther and Notker R{\"o}sch and Markus Staufer and H{\"a}berlen, \{Oliver D.\}",

year = "1995",

month = jul,

day = "7",

doi = "10.1002/anie.199513531",

language = "English",

volume = "34",

pages = "1353--1355",

journal = "Angewandte Chemie International Edition in English",

issn = "0570-0833",

publisher = "John Wiley and Sons Ltd",

number = "12",

}

Bock, H, Hauck, T, Näther, C, Rösch, N, Staufer, M & Häberlen, OD 1995, 'The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations', Angewandte Chemie International Edition in English, vol. 34, no. 12, pp. 1353-1355. https://doi.org/10.1002/anie.199513531

The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations. / Bock, Hans; Hauck, Tim; Näther, Christian et al.
In: Angewandte Chemie International Edition in English, Vol. 34, No. 12, 07.07.1995, p. 1353-1355.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - The Lipophilically Wrapped Polyion Aggregate {[Ba6Li3O2]11+ [−OC(CH3)3]11(OC4H8)3}, a Face‐Sharing (Octahedron + Prismane) Ba6Li3O2 Polyhedron in a Hydrocarbon Ellipsoid

T2 - Preparation, Single Crystal Structure Analysis, and Density Functional Calculations

AU - Bock, Hans

AU - Hauck, Tim

AU - Näther, Christian

AU - Rösch, Notker

AU - Staufer, Markus

AU - Häberlen, Oliver D.

PY - 1995/7/7

Y1 - 1995/7/7

N2 - 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.)

AB - 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.)

KW - barium compounds

KW - density functional calculations

KW - lithium compounds

KW - polyion aggregates

KW - structure elucidation

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U2 - 10.1002/anie.199513531

DO - 10.1002/anie.199513531

M3 - Article

AN - SCOPUS:3142641018

SN - 0570-0833

VL - 34

SP - 1353

EP - 1355

JO - Angewandte Chemie International Edition in English

JF - Angewandte Chemie International Edition in English

IS - 12

ER -

Bock H, Hauck T, Näther C, Rösch N, Staufer M, Häberlen OD. The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations. Angewandte Chemie International Edition in English. 1995 Jul 7;34(12):1353-1355. doi: 10.1002/anie.199513531