[Fe(bapbpy)(NCS)2] | 1095276-37-1

• 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: [Fe(bapbpy)(NCS)2]
• 英文别名: [Fe(NCS)2(N-(6-(6-(pyridin-2-ylamino)pyridin-2-yl)pyridin-2-yl)pyridin-2-amine)]；[Fe(bapbpy)(isothiocyanate)2]
• CAS: 1095276-37-1
• 化学式: C₂₂H₁₆FeN₈S₂
• 分子量: 512.402
• InChiKey: FBZBZVOBIDEUPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.74
• 重原子数：
  33
• 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：
  142
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  6,6’-bis(2-aminopyridyl)-2,2’-bipyridine 、 iron(II) thiocyanate 在 ascorbic acid 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以83%的产率得到[Fe(bapbpy)(NCS)2]
  参考文献：
  名称：

  具有[HS-LS-LS]中间相的两步自旋交叉单核铁（II）配合物。

  摘要：

  通过磁，晶体学和量热法研究了一种新的单核铁（ii）配合物的两步自旋交叉，揭示了两个连续的一阶相变和一个有序的中间相，这是通过重复空前的[HS-LS-LS ]主题。

  DOI：

  10.1039/b811746b

文献信息

• Reliability and Storage Capacity: a Compromise Illustrated in the Two-Step Spin-Crossover System [Fe(bapbpy)(NCS)₂]
  作者：Mikael Kepenekian、José Sánchez Costa、Boris Le Guennic、Pascale Maldivi、Sylvestre Bonnet、Jan Reedijk、Patrick Gamez、Vincent Robert

  DOI：10.1021/ic101669b

  日期：2010.12.6

  The design of bistable magnetic systems should enable the storage of information by manipulation of the spin degrees of freedom. However, such a strategy relies on the preparation of target objects, whose environment must be controlled to favor a hysteretic behavior. Here, we report the successful modeling of a highly cooperative two-step spin-crossover iron(II) compound, [Fe(bapbpy)(NCS)(2)]. The magnetic susceptibility measurements and low- and high-temperature hysteretic cycles reflect the presence of an intermediate phase, which controls the memory-storage capacity of this material. It is shown that the hysteresis loop widths can be traced theoretically by evaluating the electrostatic contributions between the transiting units. Despite the apparent reduction of intermolecular interactions upon cooling, it is suggested that the enhanced fluctuations of the Madelung field are responsible for the observed hysteresis width changes. This counterintuitive scenario makes the preparation of information storage devices an even more challenging task, where theoretical inspections are very insightful.