155773-71-0

Basic information

• Product Name: NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE
• Synonyms: NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE;nickel (ii) 1,4,8,11,14,18,22,25-octa-*N-butoxy-2;Nickel(II)-1,4,8,11,15,18,22,25-octabutoxyphthalocyanine;NICKEL (II) 1,4,8,11,14,18,22,25-OCTA-*N -BUTOXY-29H;Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine;Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine Dye content;Nickel(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine Dye content 97 %
• CAS NO: 155773-71-0
• Molecular Formula: C64H80N8NiO8
• Molecular Weight: 1148.08
• Mol File: 155773-71-0.mol
• Article Data: 1

Chemical Properties

• Melting Point: 288-293 °C(lit.)
• Appearance: /
• CAS DataBase Reference: NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE(CAS DataBase Reference)
• NIST Chemistry Reference: NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE(155773-71-0)
• EPA Substance Registry System: NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE(155773-71-0)

Safety Data

• Hazard Codes: T
• Statements: 49-43
• Safety Statements: 53-36/37/39-45
• WGK Germany: 3
• Hazardous Substances Data: 155773-71-0(Hazardous Substances Data)

Usage

General Description

NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE is a complex chemical compound that consists of a central nickel atom (NI) coordinated with 1,4,8,11,15,18,22,25-octabutoxyphthalocyanine. NI(II)-1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE is commonly used in various applications, including in organic electronic devices, as a photosensitizer for photodynamic therapy, and in organic photovoltaic cells. The octabutoxyphthalocyanine ligand provides stability and solubility to the complex, making it suitable for use in a variety of chemical and biomedical applications. The compound's distinct properties and its ability to efficiently absorb and transfer light make it a valuable tool in modern chemical and biological research.

InChI:InChI=1/C64H80N8O8.Ni/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;/h25-32H,9-24,33-40H2,1-8H3;/q-2;+2

Upstream product

• 116453-73-7 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine 
• 6018-89-9 nickel(II) acetate tetrahydrate 

Relevant articles and documents

Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: Ultrafast experiments and DFT/TDDFT studies

Reported herein is a combination of experimental and DFT/TDDFT theoretical investigations of the ground and excited states of 1,4,8,11,15,18,22,25- Octabutoxyphthalocyaninato-nickel(II), NiPc(BuO)8, and the dynamics of its deactivation after excitation into the S1(π,π*) state in toluene solution. According to X-ray crystallographic analysis NiPc(BuO)8 has a highly saddled structure in the solid state. However, DFT studies suggest that in solution the complex is likely to flap from one D2d-saddled conformation to the opposite one through a D 4h-planar structure. The spectral and kinetic changes for the complex in toluene are understood in terms of the 730 nm excitation light generating a primarily excited S1 (π,π*) state that transforms initially into a vibrationally hot 3(dz2,dx2-y2 state. Cooling to the zeroth state is complete after ca. 8 ps. The cold (d,d) state converted to its daughter state, the 3LMCT (πd x2-y2), which itself decays to the ground state with a lifetime of 640 ps. The proposed deactivation mechanism applies to the D2d- saddled and the D4h-planar structure as well. The results presented here for NiPc(BuO)8 suggest that in nickel phthalocyanines the 1,3LMCT (π,dx2-y2) states may provide effective routes for radiationless deactivation of the 1,3(π,π*) states.