cobalt 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine | 70619-85-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: cobalt 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine
• 英文别名: 2,9,16,23-tetra-t-butylphthalocyaninatocobalt(II)；cobalt(II) 2,9,16,23-tetra(tert-butyl)phthalocyanine；{4-(t-Bu)4-phthalocyanine}Co；tPcCo；Co(tetra(tert-butyl)phthalocyaninato)；[Co(4-t-Bu)Pc]；Cobalt(II) 2,9,16,23-tetra-tert-butylphthalocyanine；cobalt(2+);6,15,24,33-tetratert-butyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• CAS: 70619-85-1
• 化学式: C₄₈H₄₈CoN₈
• 分子量: 795.956
• InChiKey: JDNDGDLXKJJJBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.31
• 重原子数：
  57
• 可旋转键数：
  4
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  76.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  cobalt 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine 以 邻二氯苯 为溶剂， 生成 cobalt(3+);6,15,24,33-tetratert-butyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
  参考文献：
  名称：

  Gavrilov, V.I.; Konstantinov, A.P.; Derkacheva, V.M., Russian Journal of Physical Chemistry, 1986, vol. 60, # 6, p. 863 - 866

  摘要：

  DOI：
• 作为产物：
  描述：

  [Cd(4-t-Bu)Pc] 、 cobalt(II) chloride 以 二甲基亚砜 为溶剂， 以0%的产率得到cobalt 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine
  参考文献：
  名称：

  九配位单核K [Eu III 2（Edta）（H 2 O） 3 ]·3.5H 2 O和双核K 4 [（HTtha） 2 ]·13.5H 2 O的晶体和分子结构的研究

  摘要：

  K [Eu III（Edta）（H 2 O）3 ]·3.5H 2 O（I）（H 4 Edta =乙二胺四乙酸）和K 4 [Eu 2 III（HTtha）2 ]·的晶体和分子结构13.5H 2 O（II）（H 6 Ttha =三亚乙基四胺六乙酸）络合物已通过单晶X射线衍射分析确定。I的晶体属于正交晶系和Fdd2空间群。晶体数据如下：a = 1.9849（6）nm，b = 3.5598（11）nm，c = 1.2222（4）nm，V = 8.636（5）nm 3，Z = 16，M = 596.37，ρ（计算）= 1.835g / cm 3，µ = 3.166mm-1和F（000）=4752。2936年（I <2.0σ（I））反射的最终R和wR值分别为0.0269和0.0692，所有7284个唯一反射的最终R和wR值分别为0.0317和0.0708。[Eu III（Edta）（H 2 O）3 ]

  DOI：

  10.1007/s11173-005-0004-7

文献信息

• Transition metal-free 1,3-dimethylimidazolium hydrogen carbonate catalyzed hydration of organonitriles to amides
  作者：Praveen Kumar Verma、Upendra Sharma、Manju Bala、Neeraj Kumar、Bikram Singh

  DOI：10.1039/c2ra22868h

  日期：——

  An efficient hydration of organonitriles to the corresponding amides was accomplished using 1,3-dimethylimidazolium hydrogen carbonate as an organocatalyst. The developed catalytic method was also applicable for the synthesis of metal phthalocyanines.

  使用1,3-二甲基咪唑啉鎓碳酸氢盐作为有机催化剂，实现了有机腈高效水合转化为相应的酰胺。所开发的催化方法同样适用于金属酞菁的合成。
• Enhanced Oxygen Permeation through a Porous Glass Membrane Containing Phthalocyanato– and Porphyrinato–Cobalt Complexes as an Oxygen Carrier
  作者：Nalinakumari Preethi、Hiromi Shinohara、Hiroyuki Nishide

  DOI：10.1246/bcsj.79.1308

  日期：2006.8

  The pore surface of a porous glass membrane was modified with phthalocyanato- and tetraphenylporphyrinato-1-(benzylimidazole)cobalt(II) complexes, which specifically and reversibly binds molecular oxygen from air. The lower oxygen-binding affinity enhanced surface oxygen diffusion which improved permeability (3.0 × 10−11 kmol m s−1 m−2 kPa−1) and (oxygen/nitrogen) permselectivity (10).

  多孔玻璃膜的孔隙表面用酞菁-和四苯基卟啉-1-(苄基咪唑)钴(II)复合物修饰，这种复合物能特异性地、可逆地结合空气中的分子氧。较低的氧结合亲和力增强了表面氧扩散，从而提高了渗透性（3.0 × 10-11 kmol m s-1 m-2 kPa-1）和（氧/氮）过选择性（10）。
• Electrochromic Smart Window Based on Transition-Metal Phthalocyanine Derivatives
  作者：Taolve Wang、Wei Zhang、Tianhao Li、Qing Xia、Suting Yang、Jianquan Weng、Ke Chen、Wangqiao Chen、Ming Liu、Shiyu Du、Xiao Zhang、Yujie Song

  DOI：10.1021/acs.inorgchem.3c04307

  日期：2024.2.12

  of transition metals and the electrochromic stability of phthalocyanine derivatives has been investigated. An enhanced solubility of phthalocyanines in organic solvents was obtained through the introduction of quaternary tert-butyl substitution. Electrochromic devices fabricated with transition-metal phthalocyanine derivatives showed high response speeds and good stability. The fast color-switching

  酞菁由于其大的共轭结构而作为电致变色材料被广泛研究。然而，由于其复杂的电致变色机制和在常见有机溶剂中的低溶解度，它们的适用性有限。酞菁中中心金属离子的取代会影响其稳定性，并导致各种电致变色现象，例如颜色变化。在此，研究了过渡金属最外层的电子d轨道排列与酞菁衍生物的电致变色稳定性之间的关系。通过引入季叔丁基取代基，提高了酞菁在有机溶剂中的溶解度。用过渡金属酞菁衍生物制备的电致变色器件表现出高响应速度和良好的稳定性。蓝/绿和蓝/紫之间的快速颜色切换功能使其成为智能窗户和自适应迷彩应用的有前途的候选者。
• Metz, Josef; Schneider, Otto; Hanack, Michael, Inorganic Chemistry, 1984, vol. 23, # 8, p. 1065 - 1071
  作者：Metz, Josef、Schneider, Otto、Hanack, Michael

  DOI：——

  日期：——
• Reduction of Cobalt and Iron Phthalocyanines and the Role of the Reduced Species in Catalyzed Photoreduction of CO₂
  作者：J. Grodkowski、T. Dhanasekaran、P. Neta、P. Hambright、B. S. Brunschwig、K. Shinozaki、E. Fujita

  DOI：10.1021/jp002709y

  日期：2000.12.1

  The role of cobalt and iron phthalocyanines in catalytic CO2 reduction has been studied. Chemical, photochemical, and radiolytic reductions of the metal phthalocyanines (Pc) have been carried out in organic solvents, and reduction of their tetrasulfonated derivatives (TSPc) in aqueous solutions. (CoPc)-Pc-II and (FePc)-Pc-II are readily reduced to [(CoPc)-Pc-I](-) and [F-I'Pc](-), which do not react with CO2. Reduction of [(CoPc)-Pc-I](-) yields a product which is characterized as the radical anion, [(CoPc.-)-Pc-I](2-), on the basis of its absorption spectra in the visible and IR regions. This species is stable under dry anaerobic conditions and reacts rapidly with CO2. Catalytic formation of CO and formate is confirmed by photochemical experiments in DMF and acetonitrile solutions containing triethylamine (TEA) as a reductive quencher. The photochemical yields are greatly enhanced by the addition of p-terphenyl (TP). The radical anion, TP.-, formed from the reductive quenching of the singlet excited state with TEA, reduces the phthalocyanines very rapidly. The rate constants for reduction of (CoPc)-Pc-II, [(CoPc)-Pc-I](-), and [(FePc)-Pc-I](-) by TP.-, determined by pulse radiolysis in DMF solutions, are nearly diffusion-controlled. The mono-reduced species formed from [(CoPc)-Pc-I](-) is unstable under the pulse radiolysis conditions but is longer-lived under the flash photolysis conditions. The interaction of this species with CO2 is either too weak or too slow to detect in the current experiments, where a competing reaction with protons predominates.