3-(2-mercaptopyridine)phthalonitrile | 1161756-23-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-(2-mercaptopyridine)phthalonitrile
• 英文别名: 3-(2-pyridinesulfanyl)phthalonitrile；3-Pyridin-2-ylsulfanylbenzene-1,2-dicarbonitrile
• CAS: 1161756-23-5
• 化学式: C₁₃H₇N₃S
• 分子量: 237.285
• InChiKey: IBMAKUKPNQLAPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  85.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(2-mercaptopyridine)phthalonitrile 在 zinc diacetate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以12%的产率得到1,(4)-tetrakis(2-pyridinesulfanyl)phthalocyaninatozinc(II)
  参考文献：
  名称：

  Water-soluble quaternized mercaptopyridine-substituted zinc-phthalocyanines: Synthesis, photophysical, photochemical and bovine serum albumin binding properties

  摘要：

  DOI：

  10.1016/j.dyepig.2011.02.007
• 作为产物：
  描述：

  2-巯基吡啶 、 3-硝基邻苯二腈 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-(2-mercaptopyridine)phthalonitrile
  参考文献：
  名称：

  Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile

  摘要：

  我们合成了 3-(2-巯基吡啶)酞腈化合物，并通过红外光谱、紫外可见光谱和 X 射线单晶测定对其进行了表征。利用哈特里-福克（Hartree-Fock，HF）和密度泛函理论（DFT）的 6-31G(d) 基集，比较了通过 X 射线测定的基态标题化合物的分子几何形状。计算结果表明，DFT 和 HF 能很好地再现标题化合物的结构。利用基于 6-31G(d) 基集的 B3LYP 方法，通过应用 Onsager 和可极化连续体模型，考察了标题化合物在溶剂介质中的能量行为。利用 TD-DFT 和 TD-HF 方法预测了标题化合物的电子吸收光谱，发现 TD-DFT 方法与实验测定结果吻合良好。所预测的标题化合物的非线性光学性质远高于尿素。此外，还通过理论计算研究了标题化合物的分子静电位。计算了该化合物在不同温度下的热力学性质，并得到了性质与温度之间的对应关系。

  DOI：

  10.5012/bkcs.2011.32.2.673

文献信息

• Synthesis and photophysical behaviour of tantalum and titanium phthalocyanines in the presence of gold nanoparticles: Photocatalysis towards the oxidation of cyclohexene
  作者：Vongani P. Chauke、Yasin Arslanoglu、Tebello Nyokong

  DOI：10.1016/j.jphotochem.2011.04.020

  日期：2011.6

  synthesis of 2,(3)- (peripheral) and 1,(4)- (non-peripheral) (2-mercaptopyridine)phthalocyanine complexes of titanium (IV) oxide (5 and 6 respectively), and tantalum (III) hydroxide (7, peripheral only), their photochemical and photophysical parameters and the photocatalytic oxidation of cyclohexene in the presence of gold nanoparticles (AuNPs). The singlet oxygen quantum yield values increased in the

  我们报告了氧化钛（IV）（分别为5和6）和钽（2，（3）-（外围）和1，（4）-（非外围）（2-巯基吡啶）酞菁配合物的合成III）在金纳米颗粒（AuNPs）存在的情况下，氢氧化物（仅7个，仅用于外围），其光化学和光物理参数以及环己烯的光催化氧化。对于络合物5和6，在AuNPs存在下单线态氧量子产率值增加。使用对环己烯的转化率百分数值5，6和7分别为27％，20％和14％。在有AuNPs的情况下，这些值大大增加，除了7的复杂度。得到的产物包括氧化环己烯，2-环己烯-1-醇，2-环己烯-1-酮和1,2-环己二醇。单线态氧量子产率的低值有利于1，2-环己二醇的形成。
• Synthesis and photophysical properties of peripherally and non-peripherally mercaptopyridine substituted metal free, Mg(II) and Al(III) phthalocyanines
  作者：Yasin Arslanoğlu、Mopelola Idowu、Tebello Nyokong

  DOI：10.1016/j.saa.2012.04.004

  日期：2012.9

  The syntheses and photophysical properties of metallophthalocyanines containing Mg2+ and Al3+ as central metal ions and their unmetallated derivative (complexes 3-8) tetra- substituted at the non-peripheral (alpha) and peripheral (beta) positions with 2-mercaptopyridine are reported. The trends in triplet and fluorescence quantum yields are described for these compounds. The complexes exhibited relatively high triplet quantum yields (Phi(T)) ranging from 0.33 to 0.54 and fluorescence quantum yields (Phi(F)) ranging from 0.02 to 0.29. Triplet state lifetimes of the complexes were long ranging from 120 to 460 mu s, indicating a potential use of these complexes as photosensitizers. (C) 2012 Elsevier By. All rights reserved.
• Chauke, Vongani P.; Arslanoglu, Yasin; Nyokong, Tebello, Polyhedron, 2011, vol. 30, p. 2132 - 2139
  作者：Chauke, Vongani P.、Arslanoglu, Yasin、Nyokong, Tebello

  DOI：——

  日期：——
• The synthesis and electrochemical behaviour of water soluble manganese phthalocyanines: Anion radical versus Mn(I) species
  作者：Nthapo Sehlotho、Mahmut Durmuş、Vefa Ahsen、Tebello Nyokong

  DOI：10.1016/j.inoche.2008.01.029

  日期：2008.5

  The following MnPc derivatives were synthesized: 1,(4)-tetra-(2-mercaptopyridine) phthalocyaninato manganese(III)(OH) (5a), quaternized 1,(4)-tetra-(2-mercaptopyridine) phthalocyaninato manganese(III)(OH) (5b), 2,(3)-tetra-(2-mercaptopyridine) phthalocyaninato manganese(III)(OH) (6a) and quaternized 2,(3)-tetra-(2-mercaptopyridine) phthalocyaninato manganese(III)(OH)(6b). Spectro-electro-chemistry shows that the reduction of Mn(II)Pc to Mn(I)Pc occurs only when the complexes are in their quaternized form (5b and 6b). The reduction (to Mn(I)Pc(-2)) of the quaternized form occurs at a lower potential than that (to Mn(II)Pc(-3)) of the unquaternized form. This observation suggests that metal reduction (to Mn(I)Pc(-2)) versus ligand reduction (to Mn(II)Pc(-3)) in Mn(II)Pc complexes depends on the nature of the ring substituents. (C) 2008 Elsevier B.V. All rights reserved.
• METAL PHTHALOCYANINE DYE MIXTURE, CURABLE COMPOSITION, COLOR FILTER, AND METHOD FOR PRODUCING COLOR FILTER
  申请人：Mizukawa Yuki

  公开号：US20110020738A1

  公开（公告）日：2011-01-27

  The invention aims to provide a metal phthalocyanine dye mixture having excellent solubility in an organic solvent, which can be formed into a thin film. Provided are a metal phthalocyanine dye mixture contains at least phthalonitrile, a compound represented by the following formula (I), a compound represented by the following formula (II), and a metal or a metal compound, and a curable composition containing the metal phthalocyanine dye mixture, a color filter containing the curable composition, and a method for producing the color filter: wherein, in formulae (I) and (II), R 1 represents a substituent; n represents an integer of from 0 to 3; X represents —S—, —SO 2 —, or —SO 2 N(R 4 )—; R 4 represents a hydrogen atom, an alkyl group, an alkenyl group, an aryl group, or a heterocyclic ring group; R 2 represents an alkyl group, an alkenyl group, an aryl group, or a heterocyclic ring group; R 3 represents a substituent; m represents an integer of from 0 to 3; and Z represents —SO 3 M or —(X 1 -A) group; wherein X 1 has the same definition as X; A represents an optionally substituted group having at least one selected from —COOM, —SO 3 M, —SO 2 NH—R 5 , —SO 2 NHCOR 6 , —CONHSO 2 —R 7 , and —SO 2 NHSO 2 —R 8 ; M represents a hydrogen atom, or an alkali metal or organic base group for neutralization of charges; and R 5 , R 6 , R 7 , and R 8 each independently represents an alkyl group, an alkenyl group, an aryl group, or a heterocyclic ring group.