硫氰酸铵-D4 | 36700-77-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫氰酸盐
• 中文名称: 硫氰酸铵-D4
• 英文名称: N(2)H4SCN, α
• 英文别名: Thiocyanic Acid-d; Ammonium-d3 Salt
• CAS: 36700-77-3
• 化学式: CNS*H₄N
• 分子量: 80.0904
• InChiKey: SOIFLUNRINLCBN-JBISRTOLSA-N

物化性质

• 熔点：
  152-154 °C(lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  0.39
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S13,S61
• 危险类别码：
  R20/21/22,R32,R52/53
• WGK Germany：
  3

反应信息

• 作为反应物：
  描述：

  双(亚乙基二硫醇)四硫代富瓦烯 、 mercury(II) thiocyanate 、 硫氰酸铵-D4 以 further solvent(s) 为溶剂， 生成 (C10S8H8)2N(2)H4Hg(SCN)4, α
  参考文献：
  名称：

  2DNMR inα−(h8−BEDT−TTF)2ND4Hg(SCN)4

  摘要：

  We report D-2-NMR measurements on a single crystal of superconducting alpha-(h(8)-BEDT-TTF)(2)ND4Hg(SCN)(4), where h(8)-BEDT-TTF is bis(ethylenedithiotetrathiafulvalene), C10S8H8. The temperature dependence of the spectrum has revealed that two phase transitions occur on cooling; first at T-A = 132 - 150 K, where a single resonance peak splits into two subpeaks, and second at T-B = 20 K, where the subpeaks disappear after the broadening at 25 K. The former associated by temperature hysterisis is a first-order phase transition and the splitting width follows (1-T/T-A)(1/2) dependence. This splitting, which is so sensitive to the field orientation due to I = 1, is found to be caused by the quadrupole interaction. The spin-lattice relaxation rate T-1(-1) is strongly elongated by three orders of magnitude with decreasing temperature from 200 K, followed by the maximum around 40 K. This dramatic effect is interpreted by the Bloembergen-Purcell-Pound model applied to the quadrupole interaction. Discussions are made from the viewpoint of the dynamics of noncentrosymmetric tetrahedral molecule ND4+; at T-A, the uniform rotation might switch to the thermally activated hopping motion between preferable sites bonded to nitrogens of (SCN)(-1) legands and then the order-disorder transition might eventually occur at T(B )to form an anion ordering.

  DOI：

  10.1103/physrevb.57.14422