N,N-bis(2-hydroxyethyl)-N'-(2-pyrrolylmethylidene)ethylenediamine | 188772-95-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: N,N-bis(2-hydroxyethyl)-N'-(2-pyrrolylmethylidene)ethylenediamine
• 英文别名: 2,2'-((2-(((1H-Pyrrol-2-yl)methylene)amino)ethyl)azanediyl)diethanol；2-[2-hydroxyethyl-[2-(1H-pyrrol-2-ylmethylideneamino)ethyl]amino]ethanol
• CAS: 188772-95-4
• 化学式: C₁₁H₁₉N₃O₂
• 分子量: 225.291
• InChiKey: AZVGIRLGJBWVOL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  16
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  71.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲醇 、 bis(acetylacetonate)oxovanadium 、 N,N-bis(2-hydroxyethyl)-N'-(2-pyrrolylmethylidene)ethylenediamine 以 甲醇 为溶剂， 以63%的产率得到[(VO(N,N-bis(2-oxyethyl)-N'-(2-pyrrolylmethylidene)ethylenediamine))2(VO(2,4-pentanedionate))2(μ-OMe)2] * MeOH
  参考文献：
  名称：

  Competing Magnetic Exchange Interactions in Tetranuclear d¹ Systems:  Synthesis, Structure, and Magnetochemistry of a Neutral Vanadium(IV) Complex with a {(VO)₄(μ₃-OR)₂(μ₂-OR)₄}²⁺ Core

  摘要：

  The complex [{VO(L)}(2){VO(acac)}(2)(mu(2)-OMe)(2)1 1 can be synthesized by reaction of the Schiff base ligand N,N-bis(2-hydroxyethyl)-N'-(2-pyrrolylmethylidene)ethylenediamine (H2L) with [VO(acac)(2)] (Hacac = 2,4-pentanedione). The compound 1 . MeOH has been characterized by IR, UV/vis, and ESR spectroscopy as well as magnetic susceptibility measurements. A single-crystal diffraction study performed on 1 . MeOH gives the following crystal data: triclinic, P (1) over bar, a = 7.352(2) Angstrom, b = 12,584(4) Angstrom, c = 12.826(4) Angstrom, alpha 107.61(2)degrees, beta = 102.96(2)degrees, gamma = 95.25(2)degrees, Z = 1. The tetranuclear {(VO)(4)(mu(3)-OR)(2)(mu(2)-OR)(4)}(2+) core of 1 is composed of three different types of edge-shared binuclear units, an anti-coplanar, two syn-coplanar, and two twist configurations. Consistent with this connectivity pattern, analysis of the magnetic data reveals competing ferritmagnetic and antiferromagnetic exchange interactions within the tetranuclear con structure. Both ESR and magnetic data indicate a singlet ground state for 1. In addition, the general magnetic behavior of oxovanadium(IV) clusters is discussed on the basis of classification schemes derived from simple binuclear fragmentation patterns. Consistent with the superexchange mechanism expected to be operative for binuclear oxovanadium(IV) units with syn-coplanar configuration, the corresponding magnetic exchange parameter J(sc) of 1 (V ... V = 3.410(2) Angstrom) is determined to be antiferromagnetic at -153 cm(-1).

  DOI：

  10.1021/ic9613669