2,4-diisopropyl-6-(6'-isopropyl-2'-pyridyl)-1,2,4,5-tetrazane-3-one | 1245572-05-7

• 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: 2,4-diisopropyl-6-(6'-isopropyl-2'-pyridyl)-1,2,4,5-tetrazane-3-one
• 英文别名: 2,4-Di(propan-2-yl)-6-(6-propan-2-ylpyridin-2-yl)-1,2,4,5-tetrazinan-3-one；2,4-di(propan-2-yl)-6-(6-propan-2-ylpyridin-2-yl)-1,2,4,5-tetrazinan-3-one
• CAS: 1245572-05-7
• 化学式: C₁₆H₂₇N₅O
• 分子量: 305.423
• InChiKey: YGMMELMKNFFWFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  60.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tetrakis(actonitrile)copper(I) hexafluorophosphate 、 2,4-diisopropyl-6-(6'-isopropyl-2'-pyridyl)-1,2,4,5-tetrazane-3-one 在 benzoquinone 作用下， 以 乙腈 为溶剂， 以50%的产率得到bis(1,5-diisopropyl-3-(6'-isopropyl-2'-pyridyl)-verdazyl)copper(I) hexafluorophosphate
  参考文献：
  名称：

  Geometric Control of Ground State Multiplicity in a Copper(I) Bis(verdazyl) Complex

  摘要：

  A copper(I) complex of a 3-(6'-isopropylpyridyl)-substituted verdazyl was synthesized and characterized by X-ray crystallography and magnetic susceptibility. The complex crystallizes in the monoclinic space group C2/c with cell dimensions a = 22.544 angstrom, b = 11.576 angstrom, c= 17.157 angstrom, beta = 123.907 degrees, V = 3716.2 angstrom(3). The coordination geometry at copper is distorted tetrahedral, with the two ligand planes separated by 75 degrees. Magnetic susceptibility measurements indicate that the ground state of the diradical is a triplet at this geometry. Fitting to a simple Heisenberg Hamiltonian (H = -JS(1).S(2)) gave J = 47(1) cm(-1). The triplet ground state results from exchange mediated by the copper ion; in particular, the direction of the distortion from tetrahedral geometry appears to be essential to maintain the high-spin ground state.

  DOI：

  10.1021/ic1011764

文献信息

• Geometric Control of Ground State Multiplicity in a Copper(I) Bis(verdazyl) Complex
  作者：David J. R. Brook、Gordon T. Yee、Mike Hundley、David Rogow、Janice Wong、Khanh Van-Tu

  DOI：10.1021/ic1011764

  日期：2010.9.20

  A copper(I) complex of a 3-(6'-isopropylpyridyl)-substituted verdazyl was synthesized and characterized by X-ray crystallography and magnetic susceptibility. The complex crystallizes in the monoclinic space group C2/c with cell dimensions a = 22.544 angstrom, b = 11.576 angstrom, c= 17.157 angstrom, beta = 123.907 degrees, V = 3716.2 angstrom(3). The coordination geometry at copper is distorted tetrahedral, with the two ligand planes separated by 75 degrees. Magnetic susceptibility measurements indicate that the ground state of the diradical is a triplet at this geometry. Fitting to a simple Heisenberg Hamiltonian (H = -JS(1).S(2)) gave J = 47(1) cm(-1). The triplet ground state results from exchange mediated by the copper ion; in particular, the direction of the distortion from tetrahedral geometry appears to be essential to maintain the high-spin ground state.