1,5-Cl2P(NSN)2PCl2 | 1221883-34-6

• 分子结构分类: 无机化合物
• 英文名称: 1,5-Cl2P(NSN)2PCl2
• CAS: 1221883-34-6
• 化学式: Cl₄N₄P₂S₂
• 分子量: 323.918
• InChiKey: HGJYAUAKZYUCPN-TXEJJXNPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.21
• 重原子数：
  12.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.44
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,5-Cl2P(NSN)2PCl2 以 neat (no solvent, solid phase) 为溶剂， 生成 cyclothiophosphazene
  参考文献：
  名称：

  Synthesis, Properties, and Bishomoaromaticity of the First Tetrahalogenated Derivative of a 1, 5-Diphosphadithiatetrazocine: A Combined Experimental and Computational Investigation

  摘要：

  The first example of a tetrahalogenated derivative of a diphosphadithiatetrazocine, 1,5-Cl2P(NSN)(2)PCl2 (3), was synthesized by cyclocondensation of a 2:1 mixture of SCl2 and SO2Cl2 with Cl2P(NSiMe3)N(SiMe3)(2) in CH2Cl2. The heterocycle 3 was isolated as an orange, moisture-sensitive, thermally labile solid and characterized by mass spectrometry, P-31 NMR, and UV visible spectroscopy, The low-field P-31 NMR chemical shift (93.7 ppm) is indicative of a cross-ring S-S interaction in the eight-membered P2N4S2 ring, and this conclusion is supported by densityfunctional computations. Compound 3 exhibits unusual physical properties compared with those of the known tetraalkyl or aryl derivatives; mild heating (90 degrees C) produces an orange rubbery material. The bishomoaromatic character of the diphosphadithiatetrazocine 1,5-R2P(NSN)(2)PR2 (R = Me, Cl, F) is evinced by the negative nucleusindependent chemical shift (NICS) values, and the through-space bishomoconjugation in the eight-membered ring decreases with increasing electronegativity of the substituents attached to the P atoms.

  DOI：

  10.1021/ic902428j
• 作为产物：
  描述：

  磺酰氯 、 N,N,N'-tris(trimethylsilyl)dichloroaminoiminophosphorane 、 二氯化硫 以 二氯甲烷 为溶剂， 以68%的产率得到1,5-Cl2P(NSN)2PCl2
  参考文献：
  名称：

  Synthesis, Properties, and Bishomoaromaticity of the First Tetrahalogenated Derivative of a 1, 5-Diphosphadithiatetrazocine: A Combined Experimental and Computational Investigation

  摘要：

  The first example of a tetrahalogenated derivative of a diphosphadithiatetrazocine, 1,5-Cl2P(NSN)(2)PCl2 (3), was synthesized by cyclocondensation of a 2:1 mixture of SCl2 and SO2Cl2 with Cl2P(NSiMe3)N(SiMe3)(2) in CH2Cl2. The heterocycle 3 was isolated as an orange, moisture-sensitive, thermally labile solid and characterized by mass spectrometry, P-31 NMR, and UV visible spectroscopy, The low-field P-31 NMR chemical shift (93.7 ppm) is indicative of a cross-ring S-S interaction in the eight-membered P2N4S2 ring, and this conclusion is supported by densityfunctional computations. Compound 3 exhibits unusual physical properties compared with those of the known tetraalkyl or aryl derivatives; mild heating (90 degrees C) produces an orange rubbery material. The bishomoaromatic character of the diphosphadithiatetrazocine 1,5-R2P(NSN)(2)PR2 (R = Me, Cl, F) is evinced by the negative nucleusindependent chemical shift (NICS) values, and the through-space bishomoconjugation in the eight-membered ring decreases with increasing electronegativity of the substituents attached to the P atoms.

  DOI：

  10.1021/ic902428j