iodophthalocyaninato(2-)thallium(III) | 202645-79-2

• 英文名称: iodophthalocyaninato(2-)thallium(III)
• CAS: 202645-79-2
• 化学式: C₃₂H₁₆IN₈Tl
• 分子量: 843.82
• InChiKey: VLQNOXZSYOKZKI-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.75
• 重原子数：
  42.0
• 可旋转键数：
  0.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  105.54
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  iodophthalocyaninato(2-)thallium(III) 、 四丁基亚硝酸铵 以 二氯甲烷 为溶剂， 生成 tetra(n-butyl)ammonium cis-dinitritophthalocyaninatothallate(III)
  参考文献：
  名称：

  Iodophthalocyaninato(2-)thallium(III) - Synthese und Kristallstruktur

  摘要：

  Grid at ion of dithalliumphthalocyaninate(2-) with excess iodine yields crystalline, blue-green iodophthalocyaninato(2-)thallium(III). It crystallizes in the orthorhombic space group Pnma (no.62) with lattice parameters: a = 13.778(3) Angstrom, b = 14.649(2) Angstrom, c = 14.907(1) Angstrom, Z = 4. The Tl atom coordinates four N-iso atoms (isoindole N atoms) and one I atom in a tetragonal pyramidal arrangement. The Tl atom is located out of the centre of the (N-iso)(4) plane towards the iodine atom by 0.959(3) Angstrom. The Tl-I distance is 2.674(1) Angstrom, the Tl-N-iso distances range from 2.20(1) to 2.23(1) Angstrom (average 2.22(1) Angstrom). The phthalocyaninate(2-) is severely distorted from planarity (concave distortion).

  DOI：

  10.1002/(sici)1521-3749(199802)624:2<167::aid-zaac167>3.0.co;2-0
• 作为产物：
  描述：

  、 碘 以 二氯甲烷 为溶剂， 生成 iodophthalocyaninato(2-)thallium(III)
  参考文献：
  名称：

  Iodophthalocyaninato(2-)thallium(III) - Synthese und Kristallstruktur

  摘要：

  Grid at ion of dithalliumphthalocyaninate(2-) with excess iodine yields crystalline, blue-green iodophthalocyaninato(2-)thallium(III). It crystallizes in the orthorhombic space group Pnma (no.62) with lattice parameters: a = 13.778(3) Angstrom, b = 14.649(2) Angstrom, c = 14.907(1) Angstrom, Z = 4. The Tl atom coordinates four N-iso atoms (isoindole N atoms) and one I atom in a tetragonal pyramidal arrangement. The Tl atom is located out of the centre of the (N-iso)(4) plane towards the iodine atom by 0.959(3) Angstrom. The Tl-I distance is 2.674(1) Angstrom, the Tl-N-iso distances range from 2.20(1) to 2.23(1) Angstrom (average 2.22(1) Angstrom). The phthalocyaninate(2-) is severely distorted from planarity (concave distortion).

  DOI：

  10.1002/(sici)1521-3749(199802)624:2<167::aid-zaac167>3.0.co;2-0

文献信息

• Synthese und Eigenschaften voncis-Diacidophthalocyaninato(2-)thallaten(III); Kristallstruktur von Tetra(n-butyl)ammonium-cisdinitrito(O,O′)- und -cis-dichlorophthalocyaninato(2-)thallat(III)
  作者：Karsten Schweiger、Melanie Göldner、Heiner Hückstädt、Heiner Homborg

  DOI：10.1002/(sici)1521-3749(199910)625:10<1693::aid-zaac1693>3.0.co;2-c

  日期：1999.10

  2,408(3) und 2,562(3) A. In 2 ist das hexakoordinierte Tl-Atom von vier Niso-Atomen und zwei Cl-Atomen in typischer cis-Anordnung umgeben. Der mittlere (Tl–Niso)-Abstand betragt 2,276 A, der mittlere (Tl–Cl)-Abstand 2,550 A. In 1 und 2 ist das Tl-Atom deutlich aus dem Zentrum der (Niso)4Ebene (CtN) in Richtung der Acido-Liganden verschoben (d(Tl–CtN) = 1,144(1) A in 1, 1,116(2) in 2) und der Phthalocyaninato-Ligand

  蓝绿色 cis-diacidophthalocyaninato (2-) thallate (III), cis [Tl (X) 2pc2 -] - (X = Cl, ONO ', NCO) 由碘酞菁 (2-) 铊 (III) 和相应的四（正丁基）铵盐，(nBu4N) X 在二氯甲烷中合成并分离为 (nBu4N) 顺式 [Tl (X) 2pc2–]。(nBu4N) cis [Tl (ONO ') 2pc2–] (1) 和 (nBu4N) cis [Tl (Cl) 2pc2–] · 0.5 (C2H5) 2O (2) 在单斜空间群 P21/n 中结晶与 Cell参数 1: a = 14.496 (2) A, b = 17.293 (5) A, c = 18.293 (2) A, β = 98.76 (1) ° 或 2: a = 13.146 (1) A, b = 14.204 (5) A, c