dichloro(tetra-azacyclotetradecane)zinc(II) | 137954-21-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: dichloro(tetra-azacyclotetradecane)zinc(II)
• 英文别名: ZnCl2(Cyclam)；(1,4,8,11-tetraazacyclotetradecane)ZnCl2；dichlorozinc;1,4,8,11-tetrazacyclotetradecane
• CAS: 137954-21-3；180676-13-5；640747-07-5；640746-81-2
• 化学式: C₁₀H₂₄Cl₂N₄Zn
• 分子量: 336.623
• InChiKey: WRSCOSMMJHDVFV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  dichloro(tetra-azacyclotetradecane)zinc(II) 、 [U(3,5-dimethylpyrazolate)4]2*0.5PhMe 以 二氯甲烷 为溶剂， 生成 (1,4,8,11-tetraazacyclotetradecane)Zn[(μ-Cl)U(3,5-dimethylpyrazolate)4]2
  参考文献：
  名称：

  Magnetic Exchange Coupling in Chloride-Bridged 5f−3d Heterometallic Complexes Generated via Insertion into a Uranium(IV) Dimethylpyrazolate Dimer

  摘要：

  The homoleptic dimer complex [U(Me(2)PZ)(4)](2) (Me(2)PZ- = 3,5-dimethylpyrazolate) was obtained upon reacting UCl4 with KMe(2)PZ in THF, followed by extraction into toluene. The structure of the dimer consists of two U-IV centers, each coordinated in a pseudo trigonal bipyramidal geometry, connected through two bridging Me(2)Pz(-) ligands. Bases are capable of cleaving the dimer; for example, reaction with THF affords the mononuclear complex (Me(2)PZ)(4)U(THF). More importantly, the dimer can be cleaved via insertion of terminal chloride ligands, such that reactions with (cyclam)MCl2 (M = Ni, Cu, Zn; cyclam = 1,4,8,11-tetraazacyclotetradecane) in dichloromethane generate the linear, chloride-bridged clusters (cyclam)M[((sic)Cl-L)U(Me(2)Pz)(4)](2). variable temperature magnetic susceptibility data were collected for all three clusters to probe any possible magnetic exchange coupling. The data for the cluster centered by an S = 0 Zn-II ion exhibit behavior typical of UIV complexes, with chi T-M decreasing steadily as the temperature drops. Data for the CuU2 cluster show a parallel variance with temperature, indicating the absence of any magnetic exchange coupling. In contrast, subtracting the ZnU2 data from the NiU2 data exposes a rise in chi T-M with decreasing temperature, suggesting weak ferromagnetic coupling between the Ni-II (S = 1) and U-IV centers. Employing a simple spin-only exchange model, a lower bound for the coupling constant was estimated at J = 2.3 cm(-1). Consistent with a simple superexchange mechanism for the coupling, density functional theory calculations performed on a [(Me(2)Pz)(4)UCl](-) fragment of the cluster show the spin to reside in 5f(xyz) and 5f(Z) (x 2(-y) (2)) orbitals, exhibiting delta symmetry with respect to the U-Cl bond. Low-temperature magnetization data collected for NiU2 suggest the presence of a large axial zero-field splitting; however, ac magnetic susceptibility experiments gave no indication of single-molecule magnet behavior.

  DOI：

  10.1021/ja0725044
• 作为产物：
  描述：

  、 二氯甲烷 以 二氯甲烷 为溶剂， 生成 dichloro(tetra-azacyclotetradecane)zinc(II)
  参考文献：
  名称：

  Antsyshkina, A. S.; Porai-Koshits, M. A.; Saidov, B. I., Russian Journal of Inorganic Chemistry, 1991, vol. 36, p. 1291 - 1294

  摘要：

  DOI：

文献信息

• Complexation of <i>C</i>-Functionalized Cyclams with Copper(II) and Zinc(II): Similarities and Changes When Compared to Parent Cyclam Analogues
  作者：Evan Lelong、Jong-Min Suh、Gunhee Kim、David Esteban-Gómez、Marie Cordier、Mi Hee Lim、Rita Delgado、Guy Royal、Carlos Platas-Iglesias、Hélène Bernard、Raphaël Tripier

  DOI：10.1021/acs.inorgchem.1c01572

  日期：2021.8.2

  the complexes. All the Cu(II) and Zn(II) complexes were synthesized and investigated using single crystal X-ray diffraction and NMR, electronic absorption, and EPR spectroscopies, along with DFT studies. Dissociation kinetics experiments in acidic conditions and electrochemical studies were also performed. Special attention was paid to analyze the different configurations present in solution and in

  在此，我们报告了先前报道的配体cyclam、CB-cyclam、TMC、DMC和CB-DMC及其C功能类似物cyclam-E、CB-cyclam-E、TMC-E、DMC的综合协调研究-E和CB-DMC-E。这组配体包括环菌素、交叉桥联的环菌素，它们的二甲基化或四甲基化衍生物，以及在环的一个 β-N 位上带有额外羟乙基的类似物。这些大环化合物的 Cu(II) 和 Zn(II) 配合物之前已经被强调为生物学兴趣，但它们在固态和溶液中的结构细节在很大程度上仍未被探索。我们特别分析了添加非配位N-甲基和C-羟乙基官能团在配合物的结构中具有。使用单晶 X 射线衍射和核磁共振、电子吸收和 EPR 光谱以及 DFT 研究合成并研究了所有 Cu(II) 和 Zn(II) 配合物。还进行了酸性条件下的解离动力学实验和电化学研究。特别注意分析溶液和固态中存在的不同构型，以及C附加的羟乙基对配位行为的影响。根据
• Porai-Koshits, M. A.; Antsyshkina, A. S.; Shevchenko, Yu. N., Russian Journal of Inorganic Chemistry, 1994, vol. 39, p. 413 - 423
  作者：Porai-Koshits, M. A.、Antsyshkina, A. S.、Shevchenko, Yu. N.、Yashina, N. I.、Varava, F. B.

  DOI：——

  日期：——