4,4',4''-selenophosphoryl-tris-morpholine | 51639-96-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 4,4',4''-selenophosphoryl-tris-morpholine
• 英文别名: Trimorpholin-4-yl(selanylidene)-lambda5-phosphane；trimorpholin-4-yl(selanylidene)-λ5-phosphane
• CAS: 51639-96-4
• 化学式: C₁₂H₂₄N₃O₃PSe
• 分子量: 368.275
• InChiKey: RORGQUILTRBKSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,4',4''-selenophosphoryl-tris-morpholine 在 碘 作用下， 以 二氯甲烷 为溶剂， 以59%的产率得到bis[(triiodo)(tri(N-morpholyl)phosphaneselenide)iodine(I)]/diiodide
  参考文献：
  名称：

  Three-Center, Four-Electron Bonding and Structural Characteristics of Two-Coordinate Iodine(I) Complexes with Halogen and Chalcogen Ligands. Synthesis, Spectroscopic Characterization and X-Ray Structural Studies of (Triiodo)[tris(dimethylamino)phosphaneselenide]iodine(I) and Bis{(triiodo)[tri(N-morpholyl)phosphaneselenide]iodine(I)}/Diiodine Molecular Complex.

  摘要：

  The two title compounds have been synthesized and their structures have been studied by X-ray crystallographic methods. The crystals of (triiodo)[tris (dimethylamino) phosphaneselenide] iodine(I) (I) are orthorhombic; at 103 K, a=14.003(4), b=10.958(2), c=11.801(2)Angstrom, Z=4, space group Pna2(1), final conventional R=0.023. The crystals of bis{(triiodo)[tri(N- morpholyl)phosphaneselenide]iodine (I)}/diiodine (II) are monoclinic; at 103 K a=8.999(4), b=16.874(8), c=16.996(6) Angstrom, beta=103.98(3)degrees, Z=4, space group P2(1)/c, final conventional R=0.033. The two compounds represent hypervalent complexes of I-I with nearly linear Se-I-I-I sequences with Se-I bond lengths of 2.596(1) and 2.590(1) Angstrom for I and II, respectively. Corresponding I-I-I bonds are weakened and their bond lengths are 3.215(1) and 3.186(1)Angstrom. The bonding of I and II is studied within the framework of three-centre, four-electron bonding (3c,4e) centered on the I-I atom. Based on a literature survey, we have found many similar compounds mostly with the sequence Y-I-I-X, where Y=S or Se and X = halogen. The majority of these compounds fit well into this 3c,4e scheme. The relative trans-influences of the chalcogen ligands are found to be dependent upon the ligand's ability to accept positive charge from the central I-I atom. A systematic study of the inter-relationship between bond lengths Y-I and I-X shows that this depends on secondary interactions of Y and X in a predictable manner.

  DOI：

  10.3891/acta.chem.scand.51-0689