155773-70-9

Basic information

• Product Name: Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-kN37,kN38,kN39,kN40]-, (SP-4-1)-
• Synonyms: Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-N37,N38,N39,N40]-,(SP-4-1)-;37H,39H-Tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazine, nickelderiv.; Ni(II)-5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
• CAS NO: 155773-70-9
• Molecular Formula: C₈₀H₈₈N₈NiO₈
• Molecular Weight: 1348.32
• Mol File: 155773-70-9.mol
• Article Data: 1

Chemical Properties

• Melting Point: 300℃
• Appearance: /
• CAS DataBase Reference: Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-kN37,kN38,kN39,kN40]-, (SP-4-1)-(CAS DataBase Reference)
• NIST Chemistry Reference: Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-kN37,kN38,kN39,kN40]-, (SP-4-1)-(155773-70-9)
• EPA Substance Registry System: Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-kN37,kN38,kN39,kN40]-, (SP-4-1)-(155773-70-9)

Safety Data

• Hazard Codes: T,Xn
• Statements: 49-43-42
• Safety Statements: 53-36/37/39-45-22
• WGK Germany: 3
• Hazardous Substances Data: 155773-70-9(Hazardous Substances Data)

Usage

General Description

The complex chemical substance "Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-kN37,kN38,kN39,kN40]-, (SP-4-1)-" is primarily composed of nickel, a transition metal, and an organometallic compound known as octabutoxy-tetranaphtho porphyrazine. Nickel,[5,9,14,18,23,27,32,36-octabutoxy-37H,39H-tetranaphtho[2,3-b:2',3'-g:2'',3''-l:2''',3'''-q]porphyrazinato(2-)-kN37,kN38,kN39,kN40]-, (SP-4-1)- is likely to have a complex, multiring structure due to the presence of porphyrazine, a large cyclic compound with multiple aromatic (electron-rich) rings. It is also chiral, as indicated by the (SP-4-1)- prefix, which implies that it has a specific spatial arrangement of atoms. The specific properties and applications of this chemical would depend on its detailed structure and composition, but it could potentially be used in areas such as catalysis, photodynamics, or materials science given the robust nature of organometallic and aromatic compounds.

Upstream product

• 105528-25-4 5,9,14,18,23,27,32,36-octabutoxy-2,3-napthalocyanine 
• 6018-89-9 nickel(II) acetate tetrahydrate 

Relevant articles and documents

Effects of benzoannulation and α-octabutoxy substitution on the photophysical behavior of nickel phthalocyanines: A combined experimental and DFT/TDDFT study

The photophysical properties of a group of Ni(II)-centered tetrapyrroles have been investigated by ultrafast transient absorption spectrometry and DFT/TDDFT methods in order to characterize the impacts of α-octabutoxy substitution and benzoannulation on the deactivation pathways of the S 1(π,π*) state. The compounds examined were NiPc, NiNc, NiPc(OBu)8, and NiNc(OBu)8, where Pc = phthalocyanine and Nc = naphthalocyanine. It was found that the S1(π,π*) state of NiNc(OBu)8 deactivated within the time resolution of the instrument (200 fs) to a vibrationally hot T1(π,π*) state. The quasidegeneracy of the S1(π,π*) and 3(dz2,dx2-y2) states allowed for fast intersystem crossing (ISC) to occur. After vibrational relaxation (ca. 2.5 ps), the T1(π,π*) converted rapidly (ca. 19 ps lifetime) and reversibly into the 3LMCT(π,dx2-y2) state. The equilibrium state, so generated, decayed to the ground state with a lifetime of ca. 500 ps. Peripheral substitution of the Pc ring significantly modified the photodeactivation mechanism of the S1(π,π*) by inducing substantial changes in the relative energies of the S1(π,π *), 3(dπ,dx2-y2), 3(d z2,dx2-y2), T1(π,π*), and 1,3LMCT(π,dx2-y2) excited states. The location of the Gouterman LUMOs and the unoccupied metal level (dx2-y2) with respect to the HOMO is crucial for the actual position of these states. In NiPc, the S1(π,π*) state underwent ultrafast (200 fs) ISC into a hot (d,d) state. Vibrational cooling (ca. 20 ps lifetime) resulted in a cold (dz2,dx2-y2) state, which repopulated the ground state with a 300 ps lifetime. In NiPc(OBu)8, the S1(π,π *) state deactivated through the 3(dz2,d x2-y2), which in turn converted to the 3LMCT(π,d x2-y2) state, which finally repopulated the ground state with a lifetime of 640 ps. Insufficient solubility of NiNc in noncoordinating solvents prevented transient absorption data from being obtained for this compound. However, the TDDFT calculations were used to make speculations about the photoproperties.