Self-assembly of high-nuclearity copper cages: Tricorne Cu21 and saddlelike cyclic Cu16

Yue Ling Bai; Vassilis Tangoulis; Rong Bin Huang; Lan Sun Zheng; Jun Tao

doi:10.1002/chem.200802184

Self-assembly of high-nuclearity copper cages: Tricorne Cu₂₁ and saddlelike cyclic Cu₁₆

Yue Ling Bai, Vassilis Tangoulis^*, Rong Bin Huang, Lan Sun Zheng, Jun Tao

^*Corresponding author for this work

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

39 Citations (Scopus)

Abstract

Reaction of cupric salts with H₂Rppz (R = H, Me; H ₂ppz = 3-(2-hydroxyphenyl)pyrazole; H₂Meppz = 3-(2-hydroxy-5-methylphenyl)pyrazole) in the presence of sodium azide and triethylamine as bases gave two high-nuclearity copper cage compounds [HNEt ₃]₂·[Cu₂₁(CH₃CN) ₂(H₂O)(μ₂-N₃)₆- (μ₃-N₃)₂(ppz)₁₈]·(H ₂O)₃·(EtOH)₂ (1) and [Cu ₁₆(EtOH)₂(H₂O)₂-(Meppz) ₁₆]·9.5 H₂O (2), respectively. X-ray crystallographic studies revealed that molecular skeletons of 1 and 2 are unique tricorne Cu₂₁ and saddlelike cyclic Cu₁₆ aggregates, respectively. The magnetic properties studies showed overall antiferromagnetic interactions in 1 and 2. Quantum Monte Carlo simulations by using a 3-J model for 1 and a 2-J model for 2 were performed, which indicated that the magnetic couplings within the triangular copper units in 1 are ferromagnetic and those between other copper ions are antiferromagnetic, whereas in 2 all magnetic couplings between adjacent copper ions are exclusively antiferromagnetic.

Original language	English
Pages (from-to)	2377-2383
Number of pages	7
Journal	Chemistry - A European Journal
Volume	15
Issue number	10
DOIs	https://doi.org/10.1002/chem.200802184
Publication status	Published - 23 Feb 2009
Externally published	Yes

Keywords

Ab initio calculations
Azides
Copper
Magnetic properties
Metallocages

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title = "Self-assembly of high-nuclearity copper cages: Tricorne Cu21 and saddlelike cyclic Cu16",

abstract = "Reaction of cupric salts with H2Rppz (R = H, Me; H 2ppz = 3-(2-hydroxyphenyl)pyrazole; H2Meppz = 3-(2-hydroxy-5-methylphenyl)pyrazole) in the presence of sodium azide and triethylamine as bases gave two high-nuclearity copper cage compounds [HNEt 3]2·[Cu21(CH3CN) 2(H2O)(μ2-N3)6- (μ3-N3)2(ppz)18]·(H 2O)3·(EtOH)2 (1) and [Cu 16(EtOH)2(H2O)2-(Meppz) 16]·9.5 H2O (2), respectively. X-ray crystallographic studies revealed that molecular skeletons of 1 and 2 are unique tricorne Cu21 and saddlelike cyclic Cu16 aggregates, respectively. The magnetic properties studies showed overall antiferromagnetic interactions in 1 and 2. Quantum Monte Carlo simulations by using a 3-J model for 1 and a 2-J model for 2 were performed, which indicated that the magnetic couplings within the triangular copper units in 1 are ferromagnetic and those between other copper ions are antiferromagnetic, whereas in 2 all magnetic couplings between adjacent copper ions are exclusively antiferromagnetic.",

keywords = "Ab initio calculations, Azides, Copper, Magnetic properties, Metallocages",

author = "Bai, {Yue Ling} and Vassilis Tangoulis and Huang, {Rong Bin} and Zheng, {Lan Sun} and Jun Tao",

year = "2009",

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doi = "10.1002/chem.200802184",

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T1 - Self-assembly of high-nuclearity copper cages

T2 - Tricorne Cu21 and saddlelike cyclic Cu16

AU - Bai, Yue Ling

AU - Tangoulis, Vassilis

AU - Huang, Rong Bin

AU - Zheng, Lan Sun

AU - Tao, Jun

PY - 2009/2/23

Y1 - 2009/2/23

N2 - Reaction of cupric salts with H2Rppz (R = H, Me; H 2ppz = 3-(2-hydroxyphenyl)pyrazole; H2Meppz = 3-(2-hydroxy-5-methylphenyl)pyrazole) in the presence of sodium azide and triethylamine as bases gave two high-nuclearity copper cage compounds [HNEt 3]2·[Cu21(CH3CN) 2(H2O)(μ2-N3)6- (μ3-N3)2(ppz)18]·(H 2O)3·(EtOH)2 (1) and [Cu 16(EtOH)2(H2O)2-(Meppz) 16]·9.5 H2O (2), respectively. X-ray crystallographic studies revealed that molecular skeletons of 1 and 2 are unique tricorne Cu21 and saddlelike cyclic Cu16 aggregates, respectively. The magnetic properties studies showed overall antiferromagnetic interactions in 1 and 2. Quantum Monte Carlo simulations by using a 3-J model for 1 and a 2-J model for 2 were performed, which indicated that the magnetic couplings within the triangular copper units in 1 are ferromagnetic and those between other copper ions are antiferromagnetic, whereas in 2 all magnetic couplings between adjacent copper ions are exclusively antiferromagnetic.

AB - Reaction of cupric salts with H2Rppz (R = H, Me; H 2ppz = 3-(2-hydroxyphenyl)pyrazole; H2Meppz = 3-(2-hydroxy-5-methylphenyl)pyrazole) in the presence of sodium azide and triethylamine as bases gave two high-nuclearity copper cage compounds [HNEt 3]2·[Cu21(CH3CN) 2(H2O)(μ2-N3)6- (μ3-N3)2(ppz)18]·(H 2O)3·(EtOH)2 (1) and [Cu 16(EtOH)2(H2O)2-(Meppz) 16]·9.5 H2O (2), respectively. X-ray crystallographic studies revealed that molecular skeletons of 1 and 2 are unique tricorne Cu21 and saddlelike cyclic Cu16 aggregates, respectively. The magnetic properties studies showed overall antiferromagnetic interactions in 1 and 2. Quantum Monte Carlo simulations by using a 3-J model for 1 and a 2-J model for 2 were performed, which indicated that the magnetic couplings within the triangular copper units in 1 are ferromagnetic and those between other copper ions are antiferromagnetic, whereas in 2 all magnetic couplings between adjacent copper ions are exclusively antiferromagnetic.

KW - Ab initio calculations

KW - Azides

KW - Copper

KW - Magnetic properties

KW - Metallocages

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Self-assembly of high-nuclearity copper cages: Tricorne Cu₂₁ and saddlelike cyclic Cu₁₆

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