In(III)PcI | 67124-91-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: In(III)PcI
• 英文别名: iodo(phthalocyaninato(2-))indium(III)；iodoindium phthalocyanine；In(phthalocyaninato)I；InPcI；38-Iodo-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• CAS: 67124-91-8
• 化学式: C₃₂H₁₆IInN₈
• 分子量: 754.257
• InChiKey: TYASVGGVUAHWAL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.36
• 重原子数：
  42
• 可旋转键数：
  0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  82.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  In(III)PcI 、 苯甲腈 在 air 作用下， 以 苯甲腈 为溶剂， 以68%的产率得到indium(III) diphthalocyanine benzonitrile disolvate
  参考文献：
  名称：

  From iodoindium(III) phthalocyanine to the π-radical indium(III) diphthalocyanine and magnetically frustrated indium diacetate hydroxide coordination polymer

  摘要：

  Two different compounds, the pi-radical double-decker indium diphthalocyanine benzonitrile solvate (InPc2 center dot 2BN) and indium diacetate monohydroxide (In(OH)(CH3COO)(2)), have been obtained in a crystalline form from iodoindium phthalocyanine (InPcI). The first compound is monoclinic with centrosymmetric space group P2(1)/m, while the second compound is orthorhombic with space group Cmcm. The indium cation in InPc2 center dot 2BN is eight coordinated by N atoms of two phthalocyaninate rings, one of which is Pc(2-) and the other one is the pi-radical one-electron oxidised Pc(1-center dot). The unpaired electron has been identified by the EPR spectroscopy (g = 2.0025). The InPc2 center dot 2BN compound was also characterised by UV-Vis spectroscopy. The second compound forms 1D coordination polymer of {In(OH)(CH3COO)(2)}(n) bridged through the hydroxyl group and the acetate anions. In the 1D-polymeric chain the indium cation with slightly distorted octahedral geometry is coordinated in plane by four acetate ions having longer In-O bonds and two axial O atoms of hydroxyl groups with shorter In-O bonds. Additionally, the In(OH)(CH3COO)(2) compound was characterised by IR spectroscopy. The magnetic measurements of In(OH)(CH3COO)(2) point to the orientational frustration and below 2.5 K the compound exhibits transition to the superconducting phase. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.05.030
• 作为产物：
  描述：

  indium 、 碘 、 1,2-二氰基苯 以 neat (no solvent) 为溶剂， 生成 In(III)PcI
  参考文献：
  名称：

  Indate(III) phthalocyanines: synthesis, spectroscopy and crystal structure of iodophthalocyaninato(2-) indate(III)

  摘要：

  A new complex of iodophthalocyaninato(2-) indate(III) has been synthesized in crystalline form by the reaction of indium powder with 1;2-dicyanobenzene under a stream of iodine at about 200 degrees C. It crystallizes in the monoclinic system, space group P2(t)/n,ln with Z=4 in a unit cell of dimensions a= 12.797(3), b = 10.776(2), c = 19.475 Angstrom and B = 98.05(3)degrees (V = 2659.1 Angstrom(3)). The structure was solved-by Patterson and Fourier difference methods and refined by full-matrix least-Squares techniques to R = 0.0380, wR (on F-2) =0.0702 and S=1.058 for 3303 independent reflections and 379 refined parameters. The indium atom coprdinates four Ni,, atoms of the saucer-shaped phthalocyaninato(2-) ligand and apically on iodine atom in a tetragonal pyramidal arrangement. The indium atom is located out of the plane towards the iodine-atom by 0;737(3) A. The In-I distance is 2.672(1) A,:the In-N-iso,SO distances range from 2.124(6):to 2.133(7) A. The phthalocyaninato ligand is severely distorted from planarity (convex distortion). The characteristic frequencies observed in IR and Raman spectroscopy have been assigned and discussed in relation to other metallophthalocyanines. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00082-1

文献信息

• Examples of UV–Vis profiles use as tool for evidence of the metallophthalocyanines transformation
  作者：Ryszard Kubiak、Gabriela Dyrda、Krzysztof Ejsmont

  DOI：10.1016/j.molstruc.2016.10.070

  日期：2017.2

  auto-oxidation of Sn(II) to Sn(IV) ions and as a result the Sn(II)Pc is transformed into the Sn(IV)Pc(acac)2. The chloride complexes of the 1–5 compounds are formed at Hacac solution after acidification by hydrochloric acid, however each compound solution behaviors specifically. The UV–Vis spectra collected for the studied compounds at benzene solvent both before and after the solution acidization clearly indicate

  摘要 一组 MPcs（Mmetal，Pc = 酞菁配体）的 UV-Vis 光谱，即：In(III)PcI (1)、Hf(IV)PcI2Pht (Pht = 邻苯二甲腈) (2)、Sn(II)Pc (3)、Sn(IV)PcI2 (4) 和 Ge(IV)PcI2 (5) 在两种溶剂中进行了检测，O-给体乙酰丙酮和非配位苯。1,2 和 4,5 Hacac 溶液中的 UV-Vis 光谱表明轴向连接的碘原子被溶剂的 (acac)− 阴离子取代，而在 3 中，溶剂的氧供体导致Sn(II) 到 Sn(IV) 离子，结果 Sn(II)Pc 转化为 Sn(IV)Pc(acac)2。1-5 种化合物的氯化物络合物是在盐酸酸化后在 Haacac 溶液中形成的，但每种化合物溶液的行为都有所不同。在溶液酸化前后在苯溶剂中收集的研究化合物的 UV-Vis 光谱清楚地表明各自的 Q 带特征（除了 3）实际上保持不变。苯中的
• Synthesis, characterisation and structural investigations of iodine-doped indium(III) and zirconium(IV) diphthalocyanines: [InPc2]I2 and [ZrPc2]I2
  作者：Jan Janczak、Ynara Marina Idemori

  DOI：10.1016/s0020-1693(01)00627-2

  日期：2001.12

  Crystals of iodine-doped indium(III) and zirconium(IV) diphthalocyanines, [InPc2]I-2 and [ZrPc2]I-2, were grown directly in the reaction of In-Tl alloy or zirconium powder with 1,2-dicyanobenzene under a stream of iodine at about 200 degreesC. Both partially oxidised diphthalocyaninato complexes crystallise in the P4/mcc space group of the tetragonal system with one molecule per unit cell. The space group of P4/mcc requires that the central metal ions are disordered in these structures. The crystal structures shown columnar pseudo-one-dimensional stacks of [InPc2] or [ZrPc2] units with a non-integral charge and linear chains of symmetrical triiodide I-3(-) ions, which were detected by a Raman spectroscopy. The pseudo-one-dimensional aggregates of [InPc2](2/3+) or [ZrPc2](2/3+) as well as the chains of I-3(-) ions are aligned along the [001] direction. The formal oxidation state of the Pe macrorings equals to congruent to - 1.167 and congruent to - 1.667 in indium(III) and zirconium(IV) diphthalocyaninato complexes. The EPR measurement shows a single sharp EPR line at g = 2.0028 and 2.0026 for the indium and zirconium complexes, respectively. The conductivity measurement on polycrystalline samples at room temperature equals 2.7-3.1 x 10(-2) and 5.2-5.5 x 10(-2) Omega (-1) cm(-1) for [InPc2]I-2 and [ZrPc2]I-2, respectively. The charge transport proceeds mainly along the pseudo-one-dimensional [Mpc(2)](2/3+) aggregates. Both iodine-doped metallodiphthalocyaninato complexes exhibit non-metallic character in conductivity (d sigma /dT > 0). (C) 2001 Published by Elsevier Science B.V.