[Cu(TEBIDA)(H2O)2] | 577961-31-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [Cu(TEBIDA)(H2O)2]
• CAS: 577961-31-0
• 化学式: C₈H₁₇CuNO₆
• 分子量: 286.772
• InChiKey: FPWYNZLAJOYXGP-UHFFFAOYSA-L

计算性质

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

反应信息

• 作为产物：
  描述：

  malachite 、 N-tert-butyliminodiacetic acid 、 水 以 水 为溶剂， 以70%的产率得到[Cu(TEBIDA)(H2O)2]
  参考文献：
  名称：

  Synthesis, crystal structure and properties of N-tert-butyliminodiacetic acid (H2TEBIDA), [Cu(TEBIDA)(H2O)2], {[Cu(TEBIDA)(Him)]·2H2O}n, {Cu(TEBIDA) (5MeHim)·H2O}n, and [Cu(TEBIDA)(2,2′-bipy)(H2O)]·4.5H2O, (Him=imidazole, 5MeImH=5-methylimidazole and 2,2′-bipy=2,2′-bipyridine)

  摘要：

  N-tert-butyliminodiacetic acid (H(2)TEBIDA, compound 1) has been prepared and characterised by thermogravimetric analysis, FT-IR and NMR spectra, and X-ray crystallography (final R-1 = 0.04). The zwitterion H(2)TEBIDA(+/-) is intra-stabilised by a hydrogen bond, and H-bonded chains of zwitterions form supramolecular 2D bilayers with tert-Bu groups towards the external faces. Compounds [Cu(TEBIDA)(H2O)(2)] (2), {[Cu(TEBIDA)(Him)].2H(2)O}, (3) {[Cu(TEBIDA)(5MeHim).H2O}(n) (4) [Cu(TEBIDA)(bipy)].4.5H(2)O (5) were also obtained and studied by thermal, (FT-IR, reflectance and ESR) spectral, magnetic and X-ray diffraction methods. Compound 2 has a molecular structure and TEBIDA with mer-NO2 tridentate conformation in contrast with that reported for {[Cu(IDA)(H2O)(2)]}(n) (polymeric chains, elongated octahedral Cu(II) coordination and fac-NO+ O(apical) IDA conformation). Compounds 3 and 4 form zig-zag polymeric chains and follow all structural co-relations reported for complexes with equimolar Cu(II)/iminodiacetato (IDA)/N-heterocyclic donor ratio (Cu(II) coordination type 4+1, mer-NO2 TEBIDA conformation and N(Him-like) donor in trans to the Cu-IDA-like bond). However, compound 5 has an unexpected fac-O-2+N(apical) TEBIDA conformation, with the aqua ligand (instead of one N-heterocyclic donor) in the trans-site of the Cu-N(IDA-like) bond, in contrast with structural co-relations for complexes with Cu/(IDA or IDA-like)/N-heterocyclic donor ratio 1/1/2 and closely related compounds (fac-NO + O(apical) IDA-like conformation and one N-heterocyclic donor in the trans-site to the Cu-N(IDA-like) bond). These findings are attributed to the influence of pi,pi-stacking interactions involving both rings of two 2,2'-bipy ligands in the molecular recognition process, forming pairs of complex molecules which probably build the crystal of compound 5 with non-coordinated water. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(03)00088-3