A close look at short C-CH3⋯potassium contacts: Synthetic and theoretical investigations of [M2Co2(μ 3-OtBu)2(μ2-OtBu)4(thf) n] (M = Na, K, Rb, thf=tetrahydrofuran)

Christopher E. Anson; Wim Klopper; Jin Shan Li; Lukasz Ponikiewski; Alexander Rothenberger

doi:10.1002/chem.200500603

A close look at short C-CH₃⋯potassium contacts: Synthetic and theoretical investigations of [M₂Co₂(μ ₃-OtBu)₂(μ₂-OtBu)₄(thf) _n] (M = Na, K, Rb, thf=tetrahydrofuran)

Christopher E. Anson, Wim Klopper, Jin Shan Li, Lukasz Ponikiewski, Alexander Rothenberger

Karlsruhe Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

13 引用（Scopus）

摘要

Agostic interactions of the type Si-CH₃⋯M⁺ (M=alkali metal) arc frequently mentioned in discussions of solid-state structures of trimethylsilyl compounds and the purpose of this work was to elucidate if they also exist in the related tert-butyl species by using density functional theory. The compounds [M₂Co₂(μ₃- OtBu)₂(μ₂-OtBu)₄(thf)_n] (M = Na, n = 2; M = K, n = 0; M = Rb, n = 1) have been synthesised and their crystal structures determined. Close contacts of methyl groups with K atoms are observed in the solid-state structure of [K₂Co₂(μ₃- OtBu)₂(μ₂OtBu)₄], and calculations of the rotational barrier of a tert-butoxy group about the axis through the C-O bond were performed. It was shown that apparent short C-CH₃⋯K distances are in this case a consequence of the packing in the extended solid-state structure.

源语言	英语
页（从-至）	2032-2038
页数	7
期刊	Chemistry - A European Journal
卷	12
期	7
DOI	https://doi.org/10.1002/chem.200500603
出版状态	已出版 - 20 2月 2006
已对外发布	是

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title = "A close look at short C-CH3⋯potassium contacts: Synthetic and theoretical investigations of [M2Co2(μ 3-OtBu)2(μ2-OtBu)4(thf) n] (M = Na, K, Rb, thf=tetrahydrofuran)",

abstract = "Agostic interactions of the type Si-CH3⋯M+ (M=alkali metal) arc frequently mentioned in discussions of solid-state structures of trimethylsilyl compounds and the purpose of this work was to elucidate if they also exist in the related tert-butyl species by using density functional theory. The compounds [M2Co2(μ3- OtBu)2(μ2-OtBu)4(thf)n] (M = Na, n = 2; M = K, n = 0; M = Rb, n = 1) have been synthesised and their crystal structures determined. Close contacts of methyl groups with K atoms are observed in the solid-state structure of [K2Co2(μ3- OtBu)2(μ2OtBu)4], and calculations of the rotational barrier of a tert-butoxy group about the axis through the C-O bond were performed. It was shown that apparent short C-CH3⋯K distances are in this case a consequence of the packing in the extended solid-state structure.",

keywords = "Agostic interactions, Alkali metals, Density functional calculations, Metal alkoxides",

author = "Anson, {Christopher E.} and Wim Klopper and Li, {Jin Shan} and Lukasz Ponikiewski and Alexander Rothenberger",

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T2 - Synthetic and theoretical investigations of [M2Co2(μ 3-OtBu)2(μ2-OtBu)4(thf) n] (M = Na, K, Rb, thf=tetrahydrofuran)

AU - Anson, Christopher E.

AU - Klopper, Wim

AU - Li, Jin Shan

AU - Ponikiewski, Lukasz

AU - Rothenberger, Alexander

PY - 2006/2/20

Y1 - 2006/2/20

N2 - Agostic interactions of the type Si-CH3⋯M+ (M=alkali metal) arc frequently mentioned in discussions of solid-state structures of trimethylsilyl compounds and the purpose of this work was to elucidate if they also exist in the related tert-butyl species by using density functional theory. The compounds [M2Co2(μ3- OtBu)2(μ2-OtBu)4(thf)n] (M = Na, n = 2; M = K, n = 0; M = Rb, n = 1) have been synthesised and their crystal structures determined. Close contacts of methyl groups with K atoms are observed in the solid-state structure of [K2Co2(μ3- OtBu)2(μ2OtBu)4], and calculations of the rotational barrier of a tert-butoxy group about the axis through the C-O bond were performed. It was shown that apparent short C-CH3⋯K distances are in this case a consequence of the packing in the extended solid-state structure.

AB - Agostic interactions of the type Si-CH3⋯M+ (M=alkali metal) arc frequently mentioned in discussions of solid-state structures of trimethylsilyl compounds and the purpose of this work was to elucidate if they also exist in the related tert-butyl species by using density functional theory. The compounds [M2Co2(μ3- OtBu)2(μ2-OtBu)4(thf)n] (M = Na, n = 2; M = K, n = 0; M = Rb, n = 1) have been synthesised and their crystal structures determined. Close contacts of methyl groups with K atoms are observed in the solid-state structure of [K2Co2(μ3- OtBu)2(μ2OtBu)4], and calculations of the rotational barrier of a tert-butoxy group about the axis through the C-O bond were performed. It was shown that apparent short C-CH3⋯K distances are in this case a consequence of the packing in the extended solid-state structure.

KW - Agostic interactions

KW - Alkali metals

KW - Density functional calculations

KW - Metal alkoxides

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DO - 10.1002/chem.200500603

M3 - 文章

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SN - 0947-6539

VL - 12

SP - 2032

EP - 2038

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 7

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A close look at short C-CH3⋯potassium contacts: Synthetic and theoretical investigations of [M2Co2(μ 3-OtBu)2(μ2-OtBu)4(thf) n] (M = Na, K, Rb, thf=tetrahydrofuran)

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A close look at short C-CH₃⋯potassium contacts: Synthetic and theoretical investigations of [M₂Co₂(μ ₃-OtBu)₂(μ₂-OtBu)₄(thf) _n] (M = Na, K, Rb, thf=tetrahydrofuran)