Free-base phthalocyanine

Copper Phthalocyanine Blue exhibits more than one crystal modification. This is also true for the metal-free ligand whose greenish blue crystal phase was used on a large industrial scale for a certain period of time (Sec. 3.1.2.6). Free-base Phthalocyanine Blue was largely displaced by (3-Copper Phthalocyanine Blue as it became possible to produce the latter more economically (Sec. 3.1.2.3). 

Investigation of the microscopic origin of these TLSs has demonstrated the feasibility of modulating resonance shifts in a single molecule by interrogation of neighboring solvent molecules coupled to the system.1158 In poly(methyl methacrylate) doped with free base phthalocyanine and small amounts of water, it has been shown that reorientation of nearby water molecules is the source of spectral diffusion observed in the phthalocyanine. 

Ultraviolet PES of gaseous, free-base phthalocyanine (H2PC) and metal phthalocyanines (MPc, M = Mg, Fe, Co, Ni, Cu, and Zn) were reported first in Ref. [60]. All spectra were strikingly similar only fine structures of broad bands differed. A narrow band at about 6.4 eV and a broad band at 8-10 eV appeared in all spectra. Another band followed at 10-12eV. Only tentative positions of several lEs were given in the experimental work [60] with no definite assignments. 

Polymer surfactant interaction has been examined by using sodium 2-(N-dodecyIamino)naphthalene-6-sulphonate as a probe. Solute-solvent interaction of free base phthalocyanine has been examined in both polyethylene and polystyrene by the effect of pressure on spectroscopic hole burning s Fluorescence has been used to indicate the onset of aggregation in water soluble polymers s interaction of pyrenylmethyltributylphosphonium bromide with single strand polynucleotides , and the interaction of indole compounds with synthetic polyelectrolytes. ... 

In this review, we explain the SAC-CI applications to molecular spectroscopy with some examples. In Section 2, we briefly explain the theoretical and computational aspects of the SAC-CI method. Then, we show some SAC-CI applications to molecular spectroscopy the excitation and ionization spectra of tt-conjugated organic molecules (Section 3), collision-induced absorption spectra of van der Waals complex (Section 4), excitation spectra and NMR chemical shifts of transition metal complexes (Section 5), photofragmentation reaction of Ni(CO)4 (Section 6), absorption spectrum of free-base phthalocyanine (FBPc) and bacterial photosynthetic reaction center... 

Fig. 39.16. Excitation spectra of free-base phthalocyanine (a) Experimental spectrum in a gas phase [146] and (b) SAC-Cl theoretical spectrum [106].

Lehnig R, Slenczka A. (2003) Emission spectra of free base phthalocyanine in superfluid helium droplets. J. Chem. Phys. 118 8256-8260. 

Tetra(2,2,2-trifluoroethoxy)phthalonitrile 50a which was obtained from tetrafluo-rophthalonitrile and trifluoroethanol in DMF (see Sect. 2.5, Scheme 12) was used for preparation of symmetrical and low-symmetry trifluoroethoxy-coated phthalocya-nines (Schemes 33 and 34). Prolonged heating of the dinitrile 50a in anisole in the presence of Li and DBU leads to symmetrical free base phthalocyanine 126a, while the Zn complex 126b was formed in the presence of Zn(OAc)2 [79]. 

In addition, only mild changes in the calculated absorption spectrum are seen. This suggests that, in this case, adapting the solute to the solvated situation obtained with ab initio dynamics essentially corrects the limitations of the classical force field. However, a more complex situation may arise. In the case of free base phthalocyanine the average and the distribution results obtained from a BOMD for the bond distances, bond angles and torsion angles were used to reparametrize the GROMOS53a6 [139] force field. Preliminary results for the electronic absorption spectrum [140, 141] well reproduced the data from the BOMD for free base phthalocyanine [142]. 

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