chloro-(5,10,15,20-tetraphenylporphyrinato)thallium(III) | 63848-51-1

• 英文名称: chloro-(5,10,15,20-tetraphenylporphyrinato)thallium(III)
• 英文别名: Tl(III)(5,10,15,20-tetraphenylporphyrinate)Cl；(tetraphenylporphyrinate)Tl(III)Cl
• CAS: 63848-51-1
• 化学式: C₄₄H₂₈ClN₄Tl
• 分子量: 852.569
• InChiKey: YRALYWZTCXUXTN-YKKPBKTHSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.21
• 重原子数：
  50.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.98
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  chloro-(5,10,15,20-tetraphenylporphyrinato)thallium(III) 在 sodium thiocyanate 作用下， 以 二氯甲烷 、 水 为溶剂， 以70%的产率得到(5,10,15,20-tetraphenylporphyrinato)thiocyanatothallium(III)
  参考文献：
  名称：

  Pseudohalogeno-bonding of thallium(III) porphyrins, stabilisation of isocyano bonding. Crystal structure of isocyano(5,10,15,20-tetraphenylporphyrinato)thallium(III)

  摘要：

  Thallium(III) porphyrin complexes of the type [Tl(por)X] [por = 5,10,15,20-tetraphenyl- (tpp) or 2,3,7,8,12,13,17,18-octaethyl-porphyrinate(2-) (oep); X = N3, SCN or NC] have been prepared. The stereochemistry of the metal has been established by IR and H-1 NMR spectroscopy and isocyano bonding in [Tl(tpp)(NC)] confirmed by X-ray diffraction methods using Mo-K-alpha radiation. Crystals are monoclinic, space group P2(1)/n, with a = 10.061(8), b = 16.161(12), c = 21.173(15) angstrom, beta = 90.80(6)-degrees and Z = 4; R = 0.023 and R' = 0.028 for 4833 observed reflections. The thallium atom is five-co-ordinated by the four nitrogen atoms (N(p)) of the porphyrin plane and one nitrogen atom, N(25), of the isocyano group: mean Tl-N(p) 2.222(10), Tl-N(25) 2.260(3) angstrom, N(25)-Tl-N(p) 110.4(1) Tl-N(25)-C(26) 175.3(4)-degrees.

  DOI：

  10.1039/dt9910003413
• 作为产物：
  描述：

  四苯基卟啉 、 thallium(III) acetate * 1.5 H2O 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 chloro-(5,10,15,20-tetraphenylporphyrinato)thallium(III)
  参考文献：
  名称：

  Synthesis and properties of fluorothallium(III) porphyrins. X-ray crystal structure of fluoro-(5,10,15,20-tetraphenylporphyrinato) thallium(III)

  摘要：

  The action of sodium fluoride on chlorothallium(III) porphyrins, Tl(Por)Cl, produces the corresponding fluoroporphyrins, Tl(Por)F. These complexes were characterized by their H-1-NMR, UV-vis and IR data. The crystal structures of the title compound [Tl(TPP)F] has been determined by X-ray diffraction. It crystallizes in the monoclinic space group P2(1)/n with Z = 4 and lattice dimensions a = 10.118(3), b = 16.236(5), c = 21.189(6) angstrom, beta = 90.86(2)-degrees, V = 3480(2) angstrom 3. C44H28FN4Tl, F(w) = 836.11 g, rho = 1.60 g cm-3, mu = 47.3 cm-1, F(000) = 1640, temperature 23(1)-degrees-C, R(F) = 0.045, Rw(F) = 0.050 for 2135 observed reflections. The thallium-fluorine distance is 2.441(6) angstrom with the thallium atom situated 0.741(1) angstrom above the porphyrin ring.

  DOI：

  10.1016/s0277-5387(00)86905-3

文献信息

• Heterometallic Homo- and Heteroleptic Porphyrinate Dimers with a Rhodium−Thallium Bond
  作者：Dimitra Daphnomili、W. Robert Scheidt、Jaroslav Zajicek、Athanassios G. Coutsolelos

  DOI：10.1021/ic971393e

  日期：1998.7.1

  bonded macrocycles, and the exo, outside the macrocycles, which are characteristic features of porphyrinic dimers. (205)Tl NMR for the title complexes was performed, and the chemical shifts of the thallium nucleus are presented. For the four complexes, the magnitudes of spin-spin coupling constants between thallium and rhodium nuclei have been measured for the first time. Finally, reactions with selected

  报道了四个含有铑-metal金属-金属键的杂金属卟啉二聚体的合成和光谱表征。所研究的化合物由式（Porph）Rh-Tl（Porph'）表示，其中Porph和Porph'是OEP和/或TPP。标题配合物的紫外/可见光谱证实了每种衍生物中大环之间存在强的π-π相互作用。利用（1）H和（13）C NMR数据，我们能够区分出两个主要的NMR区域：金属-金属键合的大环之间的内核和大环外的exo，这是卟啉二聚体的特征。进行了标题化合物的（205）T1 NMR，并显示了核的化学位移。对于四个复合体，首次测量了and和铑核之间的自旋-自旋偶合常数。最后，研究了与选定底物的反应，以研究金属与金属键的反应性和极性。
• Metalloporphyrins with metalmetal σ-bonds. Synthesis, spectroscopic characterization, and electrochemistry of (P)MRe(CO)5 where P is the dianion of octaethylphorphyrin (OEP) or tetraphenylporphyrin (TPP) and M = Al, Ga, In or Tl
  作者：Roger Guilard、Abdellah Zrineh、Alain Tabard、Laurent Courthaudon、Baocheng Han、Mohammed Ferhat、Karl M. Kadish

  DOI：10.1016/0022-328x(91)86221-b

  日期：1991.1

  dianion of octaethylporphyrin (OEP) or tetraphenylporphyrin (TPP) and M = Al, Ga, In, or Tl. These compounds provide the first examples of Al and Ga metalloporphyrins with covalent metalmetal bonds as well as give the first series of compounds in which the same metalate anion is covalently bonded to four different group 13 metalloporphyrins. Each synthesized complex was characterized by 1H NMR, IR, and

  报道了一系列新的金属金属σ键金属卟啉的合成，理化性质和电化学。研究的化合物表示为（P）MRe（CO）5，其中P是八乙基卟啉（OEP）或四苯基卟啉（TPP）的二价阴离子，M = Al，Ga，In或Tl。这些化合物提供了具有共价金属-金属键的Al和Ga金属卟啉的第一个实例，并提供了第一组化合物，其中相同的金属化物阴离子共价键合到四个不同的13族金属卟啉上。每种合成的配合物均通过1 H NMR，IR和UV-可见光谱以及电化学进行表征。GrahamΔσ和Δπ参数以及计算的（P）MRe（CO）5 the原子上的残留电荷证明金属金属键的共价性按以下顺序降低：Tl> In> Ga> Al。derivative衍生物在被一个或两个电子进行电氧化时是稳定的。但是，In，Ga和Al络合物在形成[（P）MRe（CO）5 ] +·阳离子自由基后，会迅速裂解金属rapid键。（P）MRe（CO）5的化学反应性和
• Salicylate exchange in meso-tetraphenylporphyrinato salicylato thallium (III), Tl (tpp) (2-OH-C6H4CO2) and 13 C NMR investigation of its homolog thiocyanato (meso-tetra-p-tolyl-porphyrinato)thallium (III), Tl (tptp) (SCN)
  作者：Yunn-Yu Lu、Jo-Yu Tung、Jyh-Horung Chen、Feng-Ling Liao、Sue-Lein Wang、Shin-Shin Wang、Lian-Pin Hwang

  DOI：10.1016/s0277-5387(98)00277-0

  日期：1998.12

  Abstract This work determines the crystal structure of meso-tetraphenylporphyrinato salicylato thallium (III), Tl (tpp) (2-OH-C6H4CO2) (or Tl (tpp) (SA)). The coordination sphere of the Tl3 ion is an approximately square-based pyramid in which a chelating bidentate 2-OH-C6H4CO−2 group occupies the apical site. The average Tl (1)–N bond distance is 2.221 A and the Tl atom is displaced 0.76 A from the

  摘要这项工作确定了介孔四苯基卟啉至水杨基al（III），Tl（tpp）（2-OH-C6H4CO2）（或Tl（tpp）（SA））的晶体结构。Tl3离子的配位球是近似正方形的金字塔，其中螯合的二齿2-OH-C6H4CO-2基团占据顶部。Tl（1）–N的平均键距为2.221 A，并且T1原子从卟啉平面移出0.76A。Tl（1）–O（1）和Tl（1）–O（2）的距离分别为2.36（1）和2.47（1）A。可变温度13 C NMR测量表明，CD2Cl2溶剂中T1（tpp）（SA）的水杨基基团经历了配体交换。在慢交换区域，水杨基的羰基和C1''碳分别位于169.6 ppm [2 J（Tl-13 C）的耦合常数为157 Hz]和111。在-90°C下，CD2Cl2中的Tl（tpp）（SA）为5 ppm [3J（Tl-13 C）的耦合常数为180 Hz]。在快速交换区域中，CD2Cl2在24°C下的2-OH-C6H4CO-2配体的C
• Kadish; Tabard; Zrineh, Inorganic Chemistry, 1987, vol. 26, # 15, p. 2459 - 2466
  作者：Kadish、Tabard、Zrineh、Ferhat、Guilard

  DOI：——

  日期：——
• Guilard; Zrineh; Ferhat, Inorganic Chemistry, 1988, vol. 27, # 4, p. 697 - 705
  作者：Guilard、Zrineh、Ferhat、Tabard、Mitaine、Swistak、Richard、Lecomte、Kadish

  DOI：——

  日期：——