2,6,10-trithia<11>-m-benzenophane | 135611-03-9

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 2,6,10-trithia<11>-m-benzenophane
• 英文别名: 2,6,10-trithia{11}-m-cyclophane；2,6,10-trithia[11]-m-benzenophane；3,7,11-Trithiabicyclo[11.3.1]heptadeca-1(17),13,15-triene；3,7,11-trithiabicyclo[11.3.1]heptadeca-1(17),13,15-triene
• CAS: 135611-03-9
• 化学式: C₁₄H₂₀S₃
• 分子量: 284.511
• InChiKey: RTSZMXOCKLDXLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  75.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,6,10-trithia<11>-m-benzenophane 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Metallation of a crown thioether ligand. Synthesis, structure and reactivity of [Pt(L1)][BF4] and structure of [PtI2(L1)][BF4](L1= 2,6,10-trithia[11]-m-benezenophane)

  摘要：

  L1 金属化后形成了方形平面的冠硫醚络合物 [Pt(L1)][BF4]1；这种 S3C 供体配体的多功能性通过替换中心 S 供体和氧化加成 PtIV 的八面体络合物得到了证明。

  DOI：

  10.1039/c39910000893

文献信息

• Metallation of a crown thioether ligand. Synthesis, structure and reactivity of [Pt(L1)][BF4] and structure of [PtI2(L1)][BF4](L1= 2,6,10-trithia[11]-m-benezenophane)
  作者：Garry S. Hanan、James E. Kickham、Stephen J. Loeb

  DOI：10.1039/c39910000893

  日期：——

  Metallation of L1 results in formation of the square-planar, crown thioether complex [Pt(L1)][BF4]1; the versatility of this S3C donor ligand is demonstrated by substitution for the central S donor and oxidative-addition to octahedral complexs of PtIV.

  L1 金属化后形成了方形平面的冠硫醚络合物 [Pt(L1)][BF4]1；这种 S3C 供体配体的多功能性通过替换中心 S 供体和氧化加成 PtIV 的八面体络合物得到了证明。
• Giesbrecht, Garth R.; Hanan, Garry S.; Kickham, James E., Inorganic Chemistry, 1992, vol. 31, # 15, p. 3286 - 3291
  作者：Giesbrecht, Garth R.、Hanan, Garry S.、Kickham, James E.、Loeb, Stephen J.

  DOI：——

  日期：——
• Metalation of the crown thioether ligand 2,6,10-trithia[11]-m-cyclophane (TT[11]MC). Synthesis, structure, and reactivity of [Pt(TT[11]MC)][BF4] and structures of [Pt(PPh2Me)(TT[11]MC)][BF4] and [PtI2(TT[11]MC)][BF4]
  作者：Garry S. Hanan、James E. Kickham、Stephen J. Loeb

  DOI：10.1021/om00045a021

  日期：1992.9

  The reaction of PtCl2(1,5-COD) with the 1,3-xylyl-containing crown thioether 2,6,10-trithia[ll]-m-cyclophane TT[ll]MC) in the presence of 1 equiv of AgBF4 yielded [Pt(TT[ll]MC)][BF4]. H-1 and (CH})-C-13-H-1 NMR spectroscopy indicated that metalation of the ligand at the 2-position of the aromatic ring had and this was verified by an X-ray crystal structure. The complex [Pt(TT[ll]MC)][BF4] Crystallized in the space group P2(1)/c with a = 8.373 (1) angstrom, b = 21.784 (7) angstrom, c = 9.517 (4) angstrom, beta = 95.09 (2)-degrees, V = 1729.1 (16) angstrom3, and Z = 4. The structure was refined to R = 6.93% and R(w) = 6.99% for 1885 reflections with F(o)2 > 3-sigma(F(o)2). The Pt atom is in a square-planar environment, bonded to the three S atoms and the aromatic C atom of the macrocycle. In the presence of strong donors such as PPh2Me, [Pt(TT[ll]MC)][BF4] undergoes substitution reactions for the S donor trans to the Pt-C bond. The product [Pt(PPh2Me)-(TT[11]MC)][BF4] was characterized by H-1, (CH})-C-13-H-1, and (PH})-P-31-H-1 NMR spectroscopy as well as an X-ray crystal structure. The complex [Pt(PPh2Me)(TT[11]MC)][BF4] crystallized in the space group P2(1)/n with a = 9.933 (2) angstrom, b = 20.163 (3) angstrom, c = 14.490 (2) angstrom, beta = 94.88 (2)-degrees, V = 2891.6 (16) angstrom3, and Z = 4. The structure was refined to R = 5.91% and R(w) = 6.14% for 2841 reflections with F(o)2 > 3-sigma(F(o)2). The Pt atom is in a square-planar environment, bonded to the two mutually trans S atoms, the PPh2Me ligand, and the aromatic C atom of the macrocycle. The remaining S atom is oriented away from the metal center with the aliphatic chain perpendicular to the square plane. [Pt(TT[11]MC)][BF4] also undergoes oxidative-addition reactions with I2 and CuCl2 to produce octahedral Pt(IV) complexes of the type [PtX2(TT[11]MC)][BF4]. These complexes were characterized by H-1 and (CH})-C-13-H-1 NMR spectroscopy and an X-ray crystal structure of [PtI2(TT[11]MC)][BF4]. The complex [PtI2(TT[11]MC)][BF4] Crystallized in the space group P2(1)/n with a = 11.253(4) angstrom, b = 11.120(2) angstrom, c = 16.558(4) angstrom, beta = 99.53(3)-degrees, V = 2043 (2) angstrom3, and Z = 4. The structure was refined to R = 6.50% and R(w) = 6.95% for 2464 reflections with F(o)2 > 3-sigma(F(o)2). The Pt atom is in an octahedral environment, comprised of the three S atoms, the xylyl C atom of the macrocycle, and the two added I atoms, which are mutually cis in positions trans to C and trans to the central S atom.