The σ-aromatic clusters [Zn3]+ and [Zn2Cu]: Embryonic brass

Kerstin Freitag; Christian Gemel; Paul Jerabek; Iris M. Oppel; Rüdiger W. Seidel; Gernot Frenking; Hung Banh; Katharina Dilchert; Roland A. Fischer

doi:10.1002/anie.201410737

The σ-aromatic clusters [Zn₃]⁺ and [Zn₂Cu]: Embryonic brass

Kerstin Freitag, Christian Gemel, Paul Jerabek, Iris M. Oppel, Rüdiger W. Seidel, Gernot Frenking, Hung Banh, Katharina Dilchert, Roland A. Fischer

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Abstract

The triangular clusters [Zn₃Cp₃]⁺ and [Zn₂CuCp₃] were obtained by addition of the in situ generated, electrophilic, and isolobal species [ZnCp]⁺ and [CuCp] to Carmona's compound, [CpZn-ZnCp], without splitting the Zn-Zn bond. The choice of non-coordinating fluoroaromatic solvents was crucial. The bonding situations of the all-hydrocarbon-ligand-protected clusters were investigated by quantum chemical calculations revealing a high degree of σ-aromaticity similar to the triatomic hydrogen ion [H₃]⁺. The new species serve as molecular building units of Cu_nZn_m nanobrass clusters as indicated by LIFDI mass spectrometry.

Original language	English
Pages (from-to)	4370-4374
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	54
Issue number	14
DOIs	https://doi.org/10.1002/anie.201410737
State	Published - 27 Mar 2015
Externally published	Yes

Keywords

aromaticity
bonding analysis
clusters
copper
density functional theory calculations
zinc

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title = "The σ-aromatic clusters [Zn3]+ and [Zn2Cu]: Embryonic brass",

abstract = "The triangular clusters [Zn3Cp3]+ and [Zn2CuCp3] were obtained by addition of the in situ generated, electrophilic, and isolobal species [ZnCp]+ and [CuCp] to Carmona's compound, [CpZn-ZnCp], without splitting the Zn-Zn bond. The choice of non-coordinating fluoroaromatic solvents was crucial. The bonding situations of the all-hydrocarbon-ligand-protected clusters were investigated by quantum chemical calculations revealing a high degree of σ-aromaticity similar to the triatomic hydrogen ion [H3]+. The new species serve as molecular building units of CunZnm nanobrass clusters as indicated by LIFDI mass spectrometry.",

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T1 - The σ-aromatic clusters [Zn3]+ and [Zn2Cu]

T2 - Embryonic brass

AU - Freitag, Kerstin

AU - Gemel, Christian

AU - Jerabek, Paul

AU - Oppel, Iris M.

AU - Seidel, Rüdiger W.

AU - Frenking, Gernot

AU - Banh, Hung

AU - Dilchert, Katharina

AU - Fischer, Roland A.

PY - 2015/3/27

Y1 - 2015/3/27

N2 - The triangular clusters [Zn3Cp3]+ and [Zn2CuCp3] were obtained by addition of the in situ generated, electrophilic, and isolobal species [ZnCp]+ and [CuCp] to Carmona's compound, [CpZn-ZnCp], without splitting the Zn-Zn bond. The choice of non-coordinating fluoroaromatic solvents was crucial. The bonding situations of the all-hydrocarbon-ligand-protected clusters were investigated by quantum chemical calculations revealing a high degree of σ-aromaticity similar to the triatomic hydrogen ion [H3]+. The new species serve as molecular building units of CunZnm nanobrass clusters as indicated by LIFDI mass spectrometry.

AB - The triangular clusters [Zn3Cp3]+ and [Zn2CuCp3] were obtained by addition of the in situ generated, electrophilic, and isolobal species [ZnCp]+ and [CuCp] to Carmona's compound, [CpZn-ZnCp], without splitting the Zn-Zn bond. The choice of non-coordinating fluoroaromatic solvents was crucial. The bonding situations of the all-hydrocarbon-ligand-protected clusters were investigated by quantum chemical calculations revealing a high degree of σ-aromaticity similar to the triatomic hydrogen ion [H3]+. The new species serve as molecular building units of CunZnm nanobrass clusters as indicated by LIFDI mass spectrometry.

KW - aromaticity

KW - bonding analysis

KW - clusters

KW - copper

KW - density functional theory calculations

KW - zinc

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The σ-aromatic clusters [Zn₃]⁺ and [Zn₂Cu]: Embryonic brass

Abstract

Keywords

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