X-Form metal-free phthalocyanine: crystal structure determination using a combination of high-resolution X-ray powder diffraction and molecular modelling techniques

Hammond, R. B.; Roberts, Kevin J.; Docherty, R.; Edmondson, Michael; Gairns, R

doi:10.1039/p29960001527

Cited by 51 publications

(45 citation statements)

References 4 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The well known tendency to self-aggregate these kind of complexes exhibit 20 leads to take into account a magnitude that must be overcome during the solvation process, i.e., the lattice energy of the solid compound. For the H 2 Pc species, the value for that magnitude is found 17 to be in the range [-45.5, -43.6] kcal/mol, i.e., very close to the H hyd values obtained through the simulations. That match leads to think that not only the enthalpic contribution is the driving force for the solvation process, but also the entropic term could play a key role, particularly considering the size of the macrocycle and the solvent reorganization it might imply.…”

Section: −supporting

confidence: 51%

See 1 more Smart Citation

Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine

Martín

Martı́nez

Marcos

2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

A quantum and statistical study on the effects of the ions Cu 2+ and SO 3 − in the solvent structure around the metal-free phthalocyanine (H 2 Pc) is presented. We developed an ab initio interaction potential for the system CuPc- 4− in water and the understanding of the keys for the different behaviors of the three phthalocyanine (Pc) derivatives in water. The inclusion of the Cu 2+ cation in the Pc structure reinforces the appearance of two axial water molecules and second-shell water molecules in the solvent structure, whereas the presence of SO 3 − anions implies a well defined hydration shell of about eight water molecules around them making the macrocycle soluble in water. DebyeWaller factors for axial water molecules have been obtained in order to examine the potential sensitivity of the extended x-ray absorption fine structure technique to detect the axial water molecules.

show abstract

Section: −supporting

confidence: 51%

“…[15][16][17][18] Both properties can significantly decrease their photosensitizing ability. Besides, water solubility is an essential requirement for PDT action.…”

Section: Introductionmentioning

confidence: 99%

Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine

Martín

Martı́nez

Marcos

2011

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…With respect to the nanocap shape of compounds 3, the average diameter of the Pc 2À moiety should be smaller than the external Pc diameter of PcH 2 [50,51] (13.06-13.14 ). An analysis of the shape of other examples of nanocap SnPcs for example, [Pc 2 Sn] [52,53] and [PcSn], [54] shows that these have averaged external At the supramolecular level, there are significant changes.…”

mentioning

confidence: 99%

Nanocap‐Shaped Tin Phthalocyanines: Synthesis, Characterization, and Corrosion Inhibition Activity

Beltrán

Esquivel

Lozada‐Cassou

et al. 2005

Chemistry A European J

View full text Add to dashboard Cite

Thermal and microwave reactions between [PcSn(IV)Cl2] (1) and the potassium salts of eight fatty acids (2 a-h) led to cis-[(RCO2)2Sn(IV)Pc] compounds (3 a-h) in yields ranging from 54 to 90 %. Compounds 3 a-h were fully characterized by elemental analysis, spectroscopy (IR, UV/Vis, multinuclear NMR), and seven X-ray diffraction structures, whereby two different allotropes were observed in two cases. The two carboxylates in 3 have a cis anisobidentate binding mode, octacoordination of the tin atoms with square-antiprismatic geometry, and pi-electron-rich nanocap shapes. On account of the latter characteristics, 3 a-h compounds have anticorrosion properties. LPR and Tafel electrochemical methods were used to characterize the behavior of these derivatives in naturally aerated sour brine, which is a common environment in petroleum production and refinery operations. The measurement of the corrosion rate of carbon steel AISI 1018 in the presence of 3 a-h (500 ppm) gave efficiencies of 61-87 % for the inhibitor performance. Of the different derivatives examined, compounds 3 e and 3 h were the most effective corrosion inhibitor prototypes.

show abstract

“…As a very reasonable approximation, a truncated lattice is built during the systematic search on the basis of reduced radial cutoff distances of 25Å because, for electronically neutral molecular materials, the near coordination sphere contributes the majority of the lattice energy. 40 Further detailed description of the systematic search procedure can be found in the literature. 39 -41 The grid-based systematic search program performed 3779.136 and 1469.664 million steps, with a total of 324 and 126 steps for the dihedral angle C 2 C 1 N 1 C 8 for searches without and with torsion angle restriction, respectively.…”

Section: Trial Structure Generation Methodologymentioning

confidence: 99%

Solid‐state NMR and computational studies of 4‐methyl‐2‐nitroacetanilide

Harris

Ghi

Hammond

et al. 2006

Magnetic Reson in Chemistry

Self Cite

View full text Add to dashboard Cite

Studies on the solid-state structure of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) were conducted using magic-angle spinning (13)C, (15)N and (1)H NMR spectroscopy, together with first-principles computations of NMR shielding (including use of a program that takes explicit account of the translational symmetry inherent in crystalline structures). The effects on (13)C chemical shifts of side-chain rotations have been explored. Information derived from these studies was then incorporated within a systematic space-search methodology for elucidation of trial crystallographic structures from powder XRD.

show abstract

X-Form metal-free phthalocyanine: crystal structure determination using a combination of high-resolution X-ray powder diffraction and molecular modelling techniques

Cited by 51 publications

References 4 publications

Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine

Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine

Nanocap‐Shaped Tin Phthalocyanines: Synthesis, Characterization, and Corrosion Inhibition Activity

Solid‐state NMR and computational studies of 4‐methyl‐2‐nitroacetanilide

Contact Info

Product

Resources

About