Study of the Crystal Structure of Titanylphthalocyanine by Rietveld Analysis. II

Abstract

Rietveld analysis with the Monte Carlo method was used to estimate the crystal structure parameters of one of the polymorphs of titanylphthalocyanine (TiOPc). This polymorph is called TiOPc type C (C-TiOPc), and it is a low-photosensitive pigment used in electrophotograpy. In order to determine the relationship between crystal structure and photosensitivity, the crystal structure of C-TiOPc was estimated. The most probable crystal structure is a monoclinic unit cell, space group Cc: a=2.519 nm, b=0.385 nm, c=2.546 nm, β=90.3°, Z=4, d calc.=1.54 g/cm3.

Dianionic Titanyl and Vanadyl (Cation+)2[MIVO(Pc4−)]2− Phthalocyanine Salts Containing Pc4− Macrocycles

“…(Table 3). [32,33] There are two types of CÀN bondsi nt he Pc macrocyclesw ith pyrrole (pyr) and imine (im) nitrogen atoms that have different lengths. In the pristine phthalocyanines, the longest CÀN pyr bonds have lengths of 1.375(5) and 1.387(4) ,w hereast he shortestC ÀN im bonds have lengths of 1.327(5) and 1.334(4) ,r espectively.…”

“…In the pristine phthalocyanines, the longest CÀN pyr bonds have lengths of 1.375(5) and 1.387(4) ,w hereast he shortestC ÀN im bonds have lengths of 1.327(5) and 1.334(4) ,r espectively. [32,33] The formation of the [M IV O(PcC 3À )]C À radical anionsi n( Bu 4 N + ) [14] and the [V IV O(Pc 4À )] 2À dianion in salt 3 measured as KBr pellets,w hich were prepared under anaerobic conditions. [M IV O(PcC 3À )]C À salts [9] is accompanied by as light elongation of the CÀN pyr bonds and the appearance of alternating CÀN im bonds and CÀCb onds in the pyrrole rings that are not involved in the phenylene substituents as four oppositely located CÀN im andC ÀCb onds belonging to two opposite isoindole units are long, but four other bonds belonging to two other oppositely located isoindole units are short (Table 3, Figure 4).…”

Theoretical study of the structure, vibrational spectra, and electronic spectra of oxotitanium porphyrin, octamethylporphyrin, porphyrazine, and phthalocyanine complexes

“…The crystal structures, photoconductivity, and optical properties of TiOPc have been intensively investigated [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]. In the solid state oxotitanium phthalocyanine is polymorphic and is known to exist mainly in three crystal modifications -I (also designated b-TiOPc), II (also designated a-TiOPc) and Y, as well as in amorphous form.…”

Coordination Complexes of Titanium(IV) and Indium(III) Phthalocyanines with Carbonyl‐Containing Dyes: The Formation of Singly Bonded Anionic Squarylium Dimers

“…This method was previously developed for the preparation of coordination complexes of fullerenes. Titanium phthalocyanine has ah igh affinity to oxygen-containing ligands, [15] and preparation of 1 through the indigoC À radical anions promotes the formation of cis-indigo coordinated by both carbonyl oxygen atoms to titanium (as shown in Scheme 1). Both components were dissolved over 1day to form am ixture of two salts {cryptand(K + )}(indigoC À )a nd {cryptand(K + )}{V IV O(PcC 3À )}C À .T he reactions olution turned deep blue.…”

“…The {(cis-indigo-O,O) 2À Ti IV (Pc 2À )} units are neutrali n1.T he negative chargeo ff ree chloridea nions( Cl À ) presented in 1 is compensated by the positive chargeo ft he {cryptand(K + )} cations. Titanium phthalocyanine has ah igh affinity to oxygen-containing ligands, [15] and preparation of 1 through the indigoC À radical anions promotes the formation of cis-indigo coordinated by both carbonyl oxygen atoms to titanium (as shown in Scheme 1).…”