trans-[Cd(NO3)2(3,8-di(thiophen-2-yl)-1,10-phenanthroline )2] | 1415110-97-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: trans-[Cd(NO3)2(3,8-di(thiophen-2-yl)-1,10-phenanthroline )2]
• 英文别名: Cadmium(2+);3,8-dithiophen-2-yl-1,10-phenanthroline;dinitrate
• CAS: 1415110-97-2
• 化学式: C₄₀H₂₄CdN₆O₆S₄
• 分子量: 925.341
• InChiKey: CEJWGIQMOVEQFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.0
• 重原子数：
  57
• 可旋转键数：
  4
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  290
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  cadmium(II) nitrate tetrhydrate 、 3,8-(二噻酚-2-基)-1,10-菲罗啉 以 乙醇 为溶剂， 反应 3.0h， 以56%的产率得到trans-[Cd(NO3)2(3,8-di(thiophen-2-yl)-1,10-phenanthroline )2]
  参考文献：
  名称：

  Variation of cis/trans configuration of 3,8-dithiophen and 3,8-di-3-methylthiophen-substituted 1,10-phenanthroline in their cadmium(II) nitrate complexes originating from substituent and anionic effects

  摘要：

  A pair of 3,8-dithiophen (dtphen) and 3,8-di-3-methylthiophen (dmtphen) substituted 1,10-phenanthroline cadmium(II) nitrates, formulated as [Cd(dmtphen)(2)(NO3)(2)] (1) and [Cd(dtphen)(2)(NO3)(2)] (2), exhibit cis and trans configuration in the whole complexes because of the substituent effects of methyl group in the dmtphen ligand. In 1 and 2, both ligands possess similar cis/trans configuration but different dihedral angles from 19.0(1)degrees to 45.5(1)degrees in 1 and 2.6(1)degrees to 5.9(1)degrees in 2 due to the spatial crowding effects of methyl group. Additionally, anionic effects of NO3 , Cl , and Br have been studied where two cis Cd(II) complexes formulated as [CdBr2(dmtphen)(2)] (3) and [CdCl2(dtphen)] (4) are obtained and the side thiophene and methyl-thiophene rings in each ligand adopt the cis/trans and trans/trans configuration relative to the central phen unit. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.09.029