[1,2,5]thiadiazolo[3,4-f ][1,10]phenanthroline 1,1-dioxide | 1346433-12-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: [1,2,5]thiadiazolo[3,4-f ][1,10]phenanthroline 1,1-dioxide
• 英文别名: 1,2,5-thiadiazolo-[3,4-f]-1,10-phenantroline-2,2-dioxide；tdapO2；[1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 2,2-dioxide；[1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline 2,2-dioxide
• CAS: 1346433-12-2
• 化学式: C₁₂H₆N₄O₂S
• 分子量: 270.271
• InChiKey: UZSRHTVNPZXJMN-UHFFFAOYSA-N

物化性质

• 熔点：
  335 °C (decomp)
• 沸点：
  579.6±48.0 °C(Predicted)
• 密度：
  1.79±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  93
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [1,2,5]thiadiazolo[3,4-f ][1,10]phenanthroline 1,1-dioxide 在 rubidium perchlorate 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical–Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide

  摘要：

  The crystal structures and magnetic properties of seven kinds of [1,2,51thiadiazolO[3,4-f] [1,10]phenanthroline 1,1-dioxide (tdapO(2)) radical anion salts, namely, K-tdap02, Ktdap02.0.5MeCN, K.(tdapO(2))(2), Rb.(tdap02)2, Cs"(tdap02)6.C104, (NH4)2-tdap021, and Hppda.tdap02.MeCN, were investigated. Single-crystal X-ray analyses of these radical anion salts revealed formation of ir-stacking columns and. the presence of intercolumnar coordination bonding or hydrogen 0.1 ".bonding. The intermolecular magnetic coupling constants in these salts range from strong antiferromagnetic (J/kB = 310 K) to ferromagnetic (J/kB = 24 K). Ab initio calculations performed on the nearest-neighbor radical pairs in the z-stacking columns suggested that the magnetic interactions are strongly governed by the,overlap between the two anionic radical species and well explain the observed ferromagnetic and antiferromagnetic interactions. In addition, calculations of a hypothetical, oxygen less tdap analogue suggested that the presence of oxygen in tclapO(2) significantly reduces the hopping integral and enhances the probability of ferromagnetic.. 'interaction.

  DOI：

  10.1021/ic401078z

文献信息

• Monovalent and Mixed-Valent Potassium Salts of [1,2,5]Thiadiazolo[3,4-<i>f</i>][1,10]phenanthroline 1,1-Dioxide: A Radical Anion for Multidimensional Network Structures
  作者：Yoshiaki Shuku、Rie Suizu、Kunio Awaga

  DOI：10.1021/ic201966t

  日期：2011.12.5

  phenanthlorine derivative, [1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline 1,1-dioxide (tdapO2), was prepared to act as a radical-anion building block for coordination polymers. The crystal structures and magnetic properties of the monovalent and mixed-valent radical-anion salts K·tdapO2 and K·(tdapO2)2 were elucidated and confirm the possibility of tdapO2 to act as a bridging ligand and its capability to

  制备了一种新型菲咯啉衍生物[1,2,5]噻二唑并[3,4- f ] [1,10]菲咯啉1,1-二氧化物（tdapO 2），作为配位聚合物的自由基阴离子结构单元。阐明了单价和混合价自由基阴离子盐K·tdapO 2和K·（tdapO 2）2的晶体结构和磁性，并证实了tdapO 2可能作为桥联配体及其表现出磁性的能力以15 K订购。
• Influence of the Increasing Number of Organic Radicals on the Structural, Magnetic, and Electrochemical Properties of the Copper(II)–Dioxothiadiazole Family of Complexes
  作者：Mirosław Arczyński、Dawid Pinkowicz

  DOI：10.1021/acs.inorgchem.0c01904

  日期：2020.9.21

  through the Cl– bridges, while the magnetic properties of 2 and 3 are governed mainly by the td·–···td·– (Jtdtd) and CuII–td·– (JCutd) exchange interactions. The structure of 2 features only two major magnetic coupling pathways enabling the fitting of experimental data with Jtdtd = −36.0(5) cm–1 and JCutd = −12.6(2) cm–1 only. Compound 3 exhibits a complex network of magnetic contacts. Attempt to approximate

  密度泛函理论 (DFT) 计算支持三种新型铜 (II) 化合物与 [1,2,5]噻二唑并[3,4- f ][1,10]菲咯啉 1 的制备、结构以及电化学和磁性能报道了,1-二氧化物 (td) 及其自由基阴离子 (td ·– ): [Cu II Cl(td)](μ-Cl) 2 [Cu II Cl(td)]} ( 1 )，其中仅包含中性td配体；[Cu II Cl(td ·– )(td)]·2MeCN ( 2 )，包含一个中性td和一个自由基td ·–；和 PPN[Cu II Cl(td ·– ) 2 ]·2DMA ( 3 )，其中 Cu II离子由两个自由基阴离子 td ·–（DMA，二甲基乙酰胺；PPN +，双（三苯基膦）亚胺阳离子）配位。所有三种化合物均表现出有趣的顺磁行为，其低温特征表明存在显着的反铁磁耦合。1的磁性主要由通过Cl-桥介导的Cu II ·Cu II相互作用( J CuCu
• Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical–Anion Ligand, [1,2,5]Thiadiazolo[3,4-<i>f</i>][1,10]phenanthroline 1,1-Dioxide
  作者：Yoshiaki Shuku、Rie Suizu、Alex Domingo、Carmen J. Calzado、Vincent Robert、Kunio Awaga

  DOI：10.1021/ic401078z

  日期：2013.9.3

  The crystal structures and magnetic properties of seven kinds of [1,2,51thiadiazolO[3,4-f] [1,10]phenanthroline 1,1-dioxide (tdapO(2)) radical anion salts, namely, K-tdap02, Ktdap02.0.5MeCN, K.(tdapO(2))(2), Rb.(tdap02)2, Cs"(tdap02)6.C104, (NH4)2-tdap021, and Hppda.tdap02.MeCN, were investigated. Single-crystal X-ray analyses of these radical anion salts revealed formation of ir-stacking columns and. the presence of intercolumnar coordination bonding or hydrogen 0.1 ".bonding. The intermolecular magnetic coupling constants in these salts range from strong antiferromagnetic (J/kB = 310 K) to ferromagnetic (J/kB = 24 K). Ab initio calculations performed on the nearest-neighbor radical pairs in the z-stacking columns suggested that the magnetic interactions are strongly governed by the,overlap between the two anionic radical species and well explain the observed ferromagnetic and antiferromagnetic interactions. In addition, calculations of a hypothetical, oxygen less tdap analogue suggested that the presence of oxygen in tclapO(2) significantly reduces the hopping integral and enhances the probability of ferromagnetic.. 'interaction.