| Crystal structure and single crystal EPR of (NH4)2(15-crown-5)3[Cu(mnt)2] and (NH4)2(benzo-15-crown-5)4[Cu(mnt)2]·0.5H2O |
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| 作者单位： | SUI YunXia（Center of Modern Analysis, Nanjing University, Nanjing 210093, China） ;
WEN LiLi（State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute, Nanjing University, Nanjing 210093, China） ;
ZHANG Huan（Jiangnan Institute of Computing Technology, Wuxi 214083, China） ;
MENG QingJin（State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute, Nanjing University, Nanjing 210093, China） ; |
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| 基金项目： | Supported by the National Natural Science Foundation of China (Grant No. 20490218) |
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| 摘 要： | The X-ray crystal structures of (NH4)2(15-crown-5)3Cu(mnt)2] (1) and (NH4)2(benzo-15-crown-5)4- Cu(mnt)2]·0.5H2O (2) were determined. Two single crystals are composed of distinct structures of ammonium-crown ether supramolecular cation and Cu(mnt)2]2- anion. The triple-decker dication in complex 1 and a sandwich dimmer in complex 2 were observed. X-Band EPR studies on the single crystals of both complex 1 and complex 2 have been carried out at room temperature, which revealed that complex 2 showed a perfect hyperfine structure of Cu whereas that of complex 1 could not be observed. The principal values and direction cosines of the principal axes of the g and A tensors were computed by a least-squares fitting procedure. The spin density of Cu(Ⅱ) was estimated according to the principal values of the A tensors and compared well with the results calculated based on DFT method.
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| 收稿时间： | 16 June 2006 |
| 修稿时间： | 8 January 2007 |
Crystal structure and single crystal EPR of (NH4)2(15-crown-5)3[Cu(mnt)2] and (NH4)2(benzo-15-crown-5)4[Cu(mnt)2]·0.5H2O |
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| Authors: | Sui YunXia Wen LiLi Zhang Huan and Meng QingJin |
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| Institution: | (1) Center of Modern Analysis, Nanjing University, Nanjing, 210093, China;(2) State Key Laboratory of Coordination Chemistry, Coordination Chemistry Institute, Nanjing University, Nanjing, 210093, China;(3) Jiangnan Institute of Computing Technology, Wuxi, 214083, China |
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| Abstract: | The X-ray crystal structures of (NH4)2(15-crown-5)3Cu(mnt)2] (1) and (NH4)2(benzo-15-crown-5)4-Cu(mnt)2]·0.5H2O (2) were determined. Two single crystals are composed of distinct structures of ammonium-crown ether supramolecular cation
and Cu(mnt)2]2− anion. The triple-decker dication in complex 1 and a sandwich dimmer in complex 2 were observed. X-Band EPR studies on the
single crystals of both complex 1 and complex 2 have been carried out at room temperature, which revealed that complex 2 showed
a perfect hyperfine structure of Cu whereas that of complex 1 could not be observed. The principal values and direction cosines
of the principal axes of the g and A tensors were computed by a least-squares fitting procedure. The spin density of Cu(II) was estimated according to the principal
values of the A tensors and compared well with the results calculated based on DFT method.
Supported by the National Natural Science Foundation of China (Grant No. 20490218) |
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| Keywords: | supramolecular cation H-bonding interaction EPR g and A tensors DFT |
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