1,5-dimethyl-3-(2'-imidazolyl)-6-oxoverdazyl | 1017967-39-3

• 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: 1,5-dimethyl-3-(2'-imidazolyl)-6-oxoverdazyl
• 英文别名: 3-imidazolyl-1,5-dimethyl-6-oxoverdazyl；imvd
• CAS: 1017967-39-3
• 化学式: C₇H₉N₆O
• 分子量: 193.188
• InChiKey: RJAMTVOFUVGTDW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  65.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,5-dimethyl-3-(2'-imidazolyl)-6-oxoverdazyl 在 praseodymium(III) perchlorate 作用下， 以 二氯甲烷 、 水 为溶剂， 以40%的产率得到1,5-dimethyl-3-(2'-imidazolium)-6-oxoverdazyl perchlorate
  参考文献：
  名称：

  基于有机基团的化合物之间的分子间交换相互作用的调节：苯酚和咪唑鎓取代的过氧二氮杂基的磁性结构分析

  摘要：

  摘要合成了两种基于氧杂二唑的化合物，即1,5-二甲基-3-（2'-羟基苯基）-6-恶二恶唑1和1,5-二甲基-3-（2′-咪唑鎓）-6的高氯酸盐报道了-oxoverdazyl 2。1的结构分析表明，自由基通过π堆积紧密堆积在规则的列中。相反，2中的堆积肯定受自由基取代基的质子化状态的影响，并且显示出有机自由基的强侧向错位。固态组织极大地影响π堆积自由基之间的分子间交换相互作用，从1 = J = −113 cm-1（H = −J∑SiSi + 1）到J = −1.0 cm-1和J' = −0.67 cm−1 in 2。

  DOI：

  10.1016/j.poly.2009.05.065

文献信息

• Verdazyl-lanthanide(iii) one dimensional compounds: synthesis, structure and magnetic properties
  作者：Lucie Norel、Lise-Marie Chamoreau、Yves Journaux、Olivier Oms、Guillaume Chastanet、Cyrille Train

  DOI：10.1039/b816910a

  日期：——

  The first one-dimensional compounds where [Ln(hfac)3] (Ln = Gd, Tb, Dy) building blocks are bridged by a verdazyl-based radical, namely 3-imidazolyl-1,5-dimethyl-6-oxoverdazyl, were prepared and their structures elucidated; the magnetic properties were measured for all compounds and quantitatively fitted for Ln = Gd(III) using an alternate chain model leading to J1 = −1.58 cm−1 and to J2 = −0.42 cm−1.

  制备了第一个一维化合物，其中[Ln(hfac)3]（Ln = Gd、Tb、Dy）结构单元由基于verdazyl的自由基桥接，即3-咪唑基-1,5-二甲基-6-氧代verdazyl，并阐明了其结构；测量了所有化合物的磁性能，并使用交替链模型对Ln = Gd（III）进行了定量拟合，得到J1 = -1.58 cm-1和J2 = -0.42 cm-1。
• Imidazole-Substituted Oxoverdazyl Radical As a Mediator of Intramolecular and Intermolecular Exchange Interaction
  作者：Lucie Norel、Fabrice Pointillart、Cyrille Train、Lise-Marie Chamoreau、Kamal Boubekeur、Yves Journaux、Aaron Brieger、David J. R. Brook

  DOI：10.1021/ic701400b

  日期：2008.4.1

  The 3-(2'-imidazolyl)-1,5-dimethyl-6-oxoverdazyl radical (imvd*) and the corresponding tetrazane H(3)imvd were prepared and structurally characterized, the former as two different hydrates. Reaction of imvd* with [M(hfac)(2)] led to the formation of monometallic complexes [M(hfac)(2)(imvd*)] (M = Ni and Mn). They were characterized by single-crystal X-ray diffraction. In the solid state, all four radical-containing compounds exhibit imidazole-oxoverdazyl pi stacking. Following the structural analysis, imvd* behaves as an antiferromagnetic (AF) coupled chain with J = -100 cm(-1) (H = -J Sigma SiSi+1). The magnetic behavior of [M(hfac)(2)(imvd*)] complexes is interpreted with a four-coupled spin model with a metal ion radical intramolecular interaction (J(Mn) = -62.5 cm(-1) and J(Ni) = 193 cm(-1); H = -JS(M)S(imvd)) and an AF intermolecular interaction (J(Mn)' = -12.6 cm(-1) and J(Ni)' = -4.3 cm(-1)) related to imidazole-oxoverdazyl pi stacking.