5-[3-(N-tert-butyl-N-aminoxyl)phenyl]pyrimidine | 865534-34-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-[3-(N-tert-butyl-N-aminoxyl)phenyl]pyrimidine
• 英文别名: 3NITPhPyrim
• CAS: 865534-34-5
• 化学式: C₁₄H₁₆N₃O
• 分子量: 242.301
• InChiKey: KCRKIRIVDAMORG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  manganese(II) hexafluoroacetonylacetonate 、 5-[3-(N-tert-butyl-N-aminoxyl)phenyl]pyrimidine 以 乙醚 、 正己烷 、 二氯甲烷 为溶剂， 生成 bis(5-[3-(N-tert-butyl-N-aminoxyl)phenyl]pyrimidine)tetrakis(hexafluoroacetylacetonato)dimanganese(II)
  参考文献：
  名称：

  Cyclic M₂(RL)₂ Coordination Complexes of 5-(3-[N-tert-Butyl-N-aminoxyl]phenyl)pyrimidine with Paramagnetic Transition Metal Dications

  摘要：

  5-(3-(N-tert-Butyl-N-aminoxyl)phenyl)pyrimidine (RL = 3NITPhPyrim) forms isostructural Cyclic M-2(RL)(2) cyclic dimers with M-2(hfac)(2) (M = Mn, Co, Cu; hfac = hexafluoroacetylaceton ate). Mn-2(hfaC)(4)(RL)(2) exhibits strong antiferromagnetic Mn-RL exchange, with weak ferromagnetic exchange (0.7 cm(-1)) between Mn-RL units that is consistent with a spin polarization exchange mechanism. The magnetic moment Of Co-2(hfac)(4)(RL)(2) at higher temperatures is consistent with strongly antiferromagnetic exchange within the Co-NIT units and tends toward zero below 50 K at lower magnetic fields, Cu-2(hfac)(4)(RL)(2) shows more complex behavior, with no high-temperature plateau in XT(T) up to 300 K but a monotonic decrease down to about 100 K. The Cu(II)-nitroxide bonds decrease by 0.2-0.3 angstrom over the same temperature range, corresponding to a change of nitroxide coordination from axial to equatorial. This thermally reversible Jahn-Teller distortion leads to a thermally induced spin state conversion from a high-spin, paramagnetic state at higher temperature to a low-spin state at lower temperature, This spin state conversion is accompanied by a reversible solid-state thermochromic change between dull yellow-brown at room temperature and green at 77 K.

  DOI：

  10.1021/ic050435t

文献信息

• Loops, Chains, Sheets, and Networks from Variable Coordination of Cu(hfac)₂with a Flexibly Hinged Aminoxyl Radical Ligand
  作者：Martha Baskett、Armando Paduan-Filho、Nei Fernandes Oliveira、A. Chandrasekaran、Joel T. Mague、Paul M. Lahti

  DOI：10.1021/ic200362c

  日期：2011.6.6

  One pair of reactants, Cu(hfac)2 = M and the hinge-flexible radical ligand 5-(3-N-tert-butyl-N-aminoxylphenyl)pyrimidine (3PPN = L), yields a diverse set of five coordination complexes: a cyclic loop M2L2 dimer; a 1:1 cocrystal between an M2L2 loop and an ML2 fragment; a 1D chain of M2L2 loops linked by M; two 2D M3L2 networks of (M–L)n chains cross-linked by M with different repeat length pitches;

  一对反应物，铜（HFAC）2 = M和铰链柔性的基团配体5-（3- ñ -叔丁基- ñ -aminoxylphenyl）嘧啶（3PPN = L），产生一组不同的五配位络合物：循环环M 2 L 2二聚体；M 2 L 2环与ML 2片段之间的1：1共晶；由M连接的M 2 L 2环的一维链；（ML）n个链的两个2D M 3 L 2网络，由M以不同的重复长度间距交联；3D M 3 L 2M 2 L 2网络环回链接（ML）n型链，其连通性不同于2D网络。大多数高维络合物在冷却时会表现出可逆的，取决于温度的自旋态转换，将高温顺磁态转变为较低的磁矩态，从而在冷却时在Cu-ON键内发生反铁磁交换，并伴有键收缩。3D络合物还显示了通过嘧啶环成链连接的Cu II离子之间的反铁磁交换。
• Cyclic M₂(RL)₂ Coordination Complexes of 5-(3-[<i>N</i>-<i>tert</i>-Butyl-<i>N</i>-aminoxyl]phenyl)pyrimidine with Paramagnetic Transition Metal Dications
  作者：Martha Baskett、Paul M. Lahti、Armando Paduan-Filho、Nei F. Oliveira

  DOI：10.1021/ic050435t

  日期：2005.9.1

  5-(3-(N-tert-Butyl-N-aminoxyl)phenyl)pyrimidine (RL = 3NITPhPyrim) forms isostructural Cyclic M-2(RL)(2) cyclic dimers with M-2(hfac)(2) (M = Mn, Co, Cu; hfac = hexafluoroacetylaceton ate). Mn-2(hfaC)(4)(RL)(2) exhibits strong antiferromagnetic Mn-RL exchange, with weak ferromagnetic exchange (0.7 cm(-1)) between Mn-RL units that is consistent with a spin polarization exchange mechanism. The magnetic moment Of Co-2(hfac)(4)(RL)(2) at higher temperatures is consistent with strongly antiferromagnetic exchange within the Co-NIT units and tends toward zero below 50 K at lower magnetic fields, Cu-2(hfac)(4)(RL)(2) shows more complex behavior, with no high-temperature plateau in XT(T) up to 300 K but a monotonic decrease down to about 100 K. The Cu(II)-nitroxide bonds decrease by 0.2-0.3 angstrom over the same temperature range, corresponding to a change of nitroxide coordination from axial to equatorial. This thermally reversible Jahn-Teller distortion leads to a thermally induced spin state conversion from a high-spin, paramagnetic state at higher temperature to a low-spin state at lower temperature, This spin state conversion is accompanied by a reversible solid-state thermochromic change between dull yellow-brown at room temperature and green at 77 K.