2-[[4,7-bis[(4-tert-butyl-2-sulfidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-5-tert-butylbenzenethiolate;cobalt(3+) | 178381-66-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[[4,7-bis[(4-tert-butyl-2-sulfidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-5-tert-butylbenzenethiolate;cobalt(3+)
• CAS: 178381-66-3
• 化学式: C₃₉H₅₄CoN₃S₃
• 分子量: 720.069
• InChiKey: JSJYMIZGOXHKHD-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  8.11
• 重原子数：
  46
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  12.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-[[4,7-bis[(4-tert-butyl-2-sulfidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-5-tert-butylbenzenethiolate;cobalt(3+) 、 以 甲醇 为溶剂， 以78%的产率得到2-[[4,7-bis[(4-tert-butyl-2-sulfidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-5-tert-butylbenzenethiolate;chlorocobalt(2+);nickel(2+)
  参考文献：
  名称：

  Beissel, Thomas; Birkelbach, Frank; Bill, Eckhard, Journal of the American Chemical Society, 1996, vol. 118, # 49, p. 12376 - 12390

  摘要：

  DOI：

文献信息

• A Paramagnetic Copper(III) Complex Containing an Octahedral CuIIIS6 Coordination Polyhedron
  作者：Carsten Krebs、Thorsten Glaser、Eckhard Bill、Thomas Weyhermüller、Wolfram Meyer-Klaucke、Karl Wieghardt

  DOI：10.1002/(sici)1521-3773(19990201)38:3<359::aid-anie359>3.0.co;2-5

  日期：1999.2.1

  Only the second octahedral, paramagnetic copper(III) complex (S=1) has now been synthesized and characterized. Six thiolato bridging ligands in the heterotrinuclear species [LCoIII CuIII CoIII L](ClO4 )3 ⋅2 Me2 CO (L=1,4,7-tris(4-tert-butyl-2-sulfidobenzyl)-1,4,7-triazacyclononane) stabilize this rare electron configuration. A section of the structure of the reduced form (CuII , S=½) is shown. XAS, EXAFS, and EPR spectroscopy prove unambiguously that the one-electron oxidation to the copper(III) is metal- rather than ligand-centered.