iron compound with tungsten (1:6) hexahydrate | 12181-27-0

• 英文名称: iron compound with tungsten (1:6) hexahydrate
• CAS: 12181-27-0
• 化学式: FeO₄₀W₁₂
• 分子量: 2902.02
• InChiKey: YSHWVCRBLVBLOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.97
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  189.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  双(亚乙基二硫醇)四硫代富瓦烯 、 iron compound with tungsten (1:6) hexahydrate 以 二氯甲烷 、 乙腈 为溶剂， 生成 [bis(ethylenedithio)tetrathiafulvalene]8[CuW12O40]
  参考文献：
  名称：

  Coexistence of Magnetic and Delocalized Electrons in Hybrid Molecular Materials. The Series of Organic-Inorganic Radical Salts (BEDT-TTF)8[XW12O40](solv)n (X = 2(H+), BIII, SiIV, CuII, CoII, and FeIII; solv = H2O, CH3CN)

  摘要：

  The synthesis, crystal structure and physical properties of the new series al and cc:! of radical salts made with bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET) and Keggin polyoxoanions are reported. The structure of the alpha(1)-ET(8)[XW(12)O(40)] (X = Co-II, Cu-II, 2(H+) and Fe-III) series (crystal data: alpha(1)-ET(8)[CoW12O40]. 5.5H(2)O (I), monoclinic, space group I2/m, a = 13.971(9) Angstrom, b = 43.117(7) Angstrom, c = 14.042(5) Angstrom, beta = 107.25(3)degrees, V= 8078 Angstrom(3), Z = 2; alpha(1)-ET(8)[FeW12O40]. 9H(2)O (II), monoclinic, space group 12/m, a = 13.955(10) Angstrom, b = 43.221(7) Angstrom, c = 14.049(3) Angstrom, beta = 107.24(4)degrees, V = 8093 Angstrom(3), Z = 2) consists of alternating layers of the organic donor and the Keggin polyoxometalates. The organic layers contain three crystallographically independent molecules that form two different parallel stacks alternating in the [10 $$($) over bar 1] direction. The structure of the alpha(2)-ET(8)[XW(12)O(40)] (X = Co-II, Cu-II, 2(H+), Fe-III and B-III) series (crystal data: alpha(2)-ET(8)[CoW12O40]. 0.5CH(3)CN . 3H(2)O (III), monoclinic, space group 12/m, a = 16.66(2) Angstrom, b = 43.42(2) Angstrom, c = 12.14(1) Angstrom, beta = 111.78(9)degrees, V = 8151 Angstrom(3), Z = 2; alpha(2)-ET(8)[BW12O40]. 2H(2)O (IV), monoclinic, space group 12/m, a = 16.50(1) Angstrom, b = 43.27(2) Angstrom, c = 12.125(3) Angstrom, beta = 111.99(4)degrees, V = 8026 Angstrom(3), Z = 2) is similar to that of the alpha(1) phase but the organic layers contain only two crystallographically independent molecules. In both a phases the Keggin polyanions form closed packed pseudohexagonal layers. Both crystal structures suggest the presence of two types of differently charged stacks: a dimerized one with almost neutral ET molecules, and an eclipsed one formed by almost ionized ET molecules. This inhomogeneous charge distribution is confirmed by Raman spectroscopy. Conductivity measurements show that all compounds are semiconductors, in agreement with the band structure EHT calculations. Magnetic measurements indicate the presence of antiferromagnetic interactions in the organic sublattice with the presence of a strong Curie tail and confirm the electronic distribution in the two kinds of stacks. ESR spectra of the salts with diamagnetic anions complete these results and for the radical salts with paramagnetic anions indicate that both sublattices coexist but do not interact significantly.

  DOI：

  10.1021/ic00120a019
• 作为产物：
  描述：

  、 羟基甲酮 在 高氯酸 作用下， 以 水 为溶剂， 生成 iron compound with tungsten (1:6) hexahydrate
  参考文献：
  名称：

  Papaconstantinou, E., Zeitschrift fur physikalische Chemie (Neue Folge), 1983, vol. 137, p. 31 - 36

  摘要：

  DOI：