chloro(2,2'-dipyridylamine)(thiocyanato)cadmium(II) | 1332587-27-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: chloro(2,2'-dipyridylamine)(thiocyanato)cadmium(II)
• CAS: 1332587-27-5
• 化学式: CNS*C₁₀H₉N₃*Cd*Cl
• 分子量: 377.148
• InChiKey: WBSLOBHDHRPWBI-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.12
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  60.11
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 2,2'-二吡啶胺 、 aqueous cadmium chloride 以 甲醇 、 水 为溶剂， 以65%的产率得到chloro(2,2'-dipyridylamine)(thiocyanato)cadmium(II)
  参考文献：
  名称：

  Novel thiocyanate complexes of cadmium(II) – Synthesis, spectroscopic characterization, X-ray studies and DFT calculations

  摘要：

  Three novel thiocyanate cadmium(II) compounds [Cd(ind)(2)(SCN)(2)](n) (1), [Cd(dpa)Cl(SCN)](n) (2) and [Cd(terpy)(SCN)2] (3) were synthesized and characterized by spectroscopic and crystallographic methods. Thiocyanate ions of 1 act as bridging ligands generating a one-dimensional chain constructed of Cd(SCN)(2)Cd units and expanding along the crystallographic direction [1 0 0]. The Cd(II) ions of 2 are bridged by alternating and di-mu(1,3)-NCS bridges to one-dimensional chain running along the crystallographic direction [0 1 0]. [Cd(terpy)(SCN)(2)] (3) is a square pyramidal mononuclear compound. The fluorescence properties of the complexes 1 and 2 were examined in solid state, whereas fluorescence spectra of 3 were recorded in both solid state and solution. All they were compared with the fluorescence properties of the free ligands. Additionally, the electronic spectrum of 3 were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.07.009