ZnTPP-IQNO | 882561-80-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: ZnTPP-IQNO
• 英文别名: (κO-isoquinoline-N-oxide)-(α,β,γ,δ-tetraphenylporphinato)zinc(II)；Zn(tetraphenylporphine)(C9H7NO)
• CAS: 882561-80-0
• 化学式: C₅₃H₃₅N₅OZn
• 分子量: 823.284
• InChiKey: AQSHOYAWOVEFFN-YKKPBKTHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  zinc tetraphenylporphyrin 、 异喹啉-N-氧化物 以 not given 为溶剂， 以70%的产率得到ZnTPP-IQNO
  参考文献：
  名称：

  Zn-四苯基卟啉与吡啶，喹啉和A啶 N- 氧化物的额外配 位

  摘要：

  四苯基卟啉锌（Zn-TPhP）与吡啶，喹啉和a啶 N- 氧化物及其非氧化类似物的log K 值 以及该复合物相对于Zn-TPhP的最大吸收位置线性取决于水中的配体（甲醇，乙腈，硝基甲烷和丙酮）的\（pK_ {BH ^ +} \）和在没有空间位阻效应的情况下的Hammettσ常数。

  DOI：

  10.1007/s11176-005-0416-6

文献信息

• Photoinduced electron transfer in pentacoordinated complex of zinc tetraphenylporphyrin and isoquinoline N-oxide. Crystal structure, spectroscopy and DFT studies
  作者：K. Oberda、I. Deperasińska、Y. Nizhnik、L. Jerzykiewicz、A. Szemik-Hojniak

  DOI：10.1016/j.poly.2011.06.009

  日期：2011.8

  A novel, pentacoordinated complex of (1:1) zinc tetraphenylporphyrin and isoquinoline N-oxide (ZnTPP-IQNO) was synthesized and its crystal structure along with photophysical properties by experimental methods (absorption, steady state and time-resolved emission) in conjunction with OFT and TD DFT calculations were investigated. In ZnTPP-IQNO complex, the isoquinoline N-oxide ligand (IQNO) is directly coordinated to the central zinc atom of the ZnTPP unit through the oxygen atom of the NO group and crystallizes in centrosymmetric triclinic unit, in the space group P (1) over bar. Particular contacts between the two monomeric units (hydrogen bonds, O center dot center dot center dot H-C interactions, ...etc.) lead to a supramolecular dimer which forms the layers propagating both along the a and the b-axis. The electronic locally excited and the charge-transfer states of the complex were calculated by TDDFT CAM-B3LYP/6-31G(d,p) method. A surprising presence of the charge transfer states between the Soret and the Q bands leads to excitation energy dissipation processes involving the opening of the radiationless channels of excited ZnTPP-IQNO complex. Emission from the SI state (Q band) in ethyl acetate decays accordingly to monoexponential function (1.92 ns) while a bi-exponential decay is found in n-propanol [(2.5 ns (87%); 14.4 ns (13%)] and in the solid state [1.36 ns (67.5%), 7.31 ns (32.5%)]. (C) 2011 Elsevier Ltd. All rights reserved.