dithiocyanato(2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-pyrimidine)iron(II) | 1392415-61-0

• 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: dithiocyanato(2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-pyrimidine)iron(II)
• CAS: 1392415-61-0
• 化学式: C₁₇H₁₈FeN₈S₂
• 分子量: 454.363
• InChiKey: KKVARMCFQOTHPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  iron(II) perchlorate hexahydrate 、 potassium thioacyanate 、 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-pyrimidine 以 乙醇 为溶剂， 以91%的产率得到dithiocyanato(2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-pyrimidine)iron(II)
  参考文献：
  名称：

  Spin crossover complex [](ClO4)2·H2O (L1 = 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine): Synthesis and properties

  摘要：

  The complex [FeL21](ClO4)(2)center dot H2O (1a) (L-1 = 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine) was synthesized by the reaction of Fe(ClO4)(2)center dot 6H(2)O with new NNN-tridentate pyrazolylpyrimidine ligand L-1 in MeOH/EtOH mixture. It is the first example of iron(II) spin crossover complexes with 2,4(6)-di(1H-pyrazol-1-yl)pyrimidines and manifests gradual spin transition centered around 150 K on the chi T-M versus T curve without hysteresis. A broad heat capacity anomaly with the maximum at 150 K was observed on the C-p(T) dependence, Delta H-trs = 5.50 kJ/mol and Delta S-trs = 42.0 J/(mol K). Surprisingly, the syntheses of iron(II) perchlorate compound with L-1 performed in EtOH and iPrOH afford another modification of the complex, [FeL21](ClO4)(2)center dot H2O (1b), being high spin in the 78-300 K temperature range. The complexes with 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine (L-2). [FeL22](ClO4)(2)center dot EtOH (2), [FeL22](CF3SO3)(2) (3), [(FeLCl2)-Cl-2] 0.5H(2)O (9) and [FeL2(NCS)(2)] (5) were synthesized in EtOH solutions. They are in the high spin state within 78-300 K temperature range. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.05.039