bis[tris(2-cyanoethyl)phosphine]silver(I) nitrate | 172915-72-9

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: bis[tris(2-cyanoethyl)phosphine]silver(I) nitrate
• CAS: 172915-72-9
• 化学式: C₁₈H₂₄AgN₆P₂*NO₃
• 分子量: 556.249
• InChiKey: KSCLOSQUUISAFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.18
• 重原子数：
  31.0
• 可旋转键数：
  14.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  208.94
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  三(2-氰乙基)膦 、 silver nitrate 以 乙醇 、 乙腈 为溶剂， 以85%的产率得到bis[tris(2-cyanoethyl)phosphine]silver(I) nitrate
  参考文献：
  名称：

  Studies of [Ag(PPh₃)₂]NO₃, [Ag{P(CH₂CH₂CN)₃}₂]NO₃and [Ag{P(C₆H₄Me–m)₃}₂]NO₃by X-ray diffraction and solid-state nuclear magnetic resonance

  摘要：

  Solid-state magic angle spinning (MAS) P-31 NMR spectra of [Ag(PPh(3))(2)]NO3 1, [Ag{P(CH2CH2-CN2)3}2]NO3 2 and [Ag{P(C(6)H(4)Me-m)(3)}(2)]NO3 3 have been obtained. In addition, the crystal structures for 2 and 3 have been determined. The results from the high-resolution NMR study are consistent with the known structure of 1 and the structures of 2 and 3. In each case the P-31 NMR spectra exhibit resolved splittings arising from Ag-107 and 109Ag with (1)J((AgP)-Ag-109-P-31) values of 524, 564 and 517 Hz for 1, 2 and 3, respectively. In 1 the two phosphorus nuclei are crystallographically non-equivalent, thus analysis of the P-31 NMR spectrum indicates two chemically shifted phosphorus nuclei, delta(A) 9.50 and delta B 7.67, with (2)J((PAPB)-P-31-P-31) = 125 Hz. The two phosphorus nuclei of 2 are crystallographically and magnetically equivalent in the solid state as evident from the cross polarization/MAS P-31 NMR spectrum, delta -9.56. Crystals of 2 are trigonal, space group R(3) over barc$ a = 12.204(2), c = 26.418(5) Angstrom, Z = 6. The Ag and P atoms are located on a three-fold rotation axis with Ag at the centre of inversion. The Ag-P bond distance is 2.383(1) Angstrom. The conformation of the cyanoethylphosphine ligands in 2 is analogous to the ribs of an umbrella in which the silver atom is encapsulated by the six cyano groups with an Ag...N separation of 3.439(2) Angstrom. The two phosphorus nuclei in 3 are crystallographically equivalent but magnetically non-equivalent since the molecule sits on a two-fold axis but lacks a centre of inversion. As a consequence of this symmetry the two phosphorus nuclei have identical chemical shifts, delta 11.2; however, (2)J((PP)-P-31-P-31) can be determined from slow MAS experiments. For 3 the space group is orthorhombic Aba2, a = 15.142(1), b = 24.917(2), c = 10.2536(7) Angstrom, Z = 4. The two phosphorus atoms are related by a crystallographically imposed two-fold axis. The nitrate group is chelated symmetrically to the Ag atoms.

  DOI：

  10.1039/dt9950003691