Preparation, structures, and physical properties of two products from the iodination of (phthalocyaninato)iron(II)

Palmer, Sharon M.; Stanton, J. L.; Jaggi, N. K.; Hoffman, Brian M.; Ibers, James A.; Schwartz, L. H.

doi:10.1021/ic00207a017

Cited by 72 publications

(49 citation statements)

References 9 publications

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“…The geometrical parameters of all the studied dimers are taken from the single-crystal structures. [70][71][72][73][74] Tuning effects of charge-transport properties of NiPc through core modification and peripheral substituent ions are also investigated in both staggered and eclipsed geometries.…”

Section: Stacking Modelsmentioning

confidence: 99%

Charge transport in stacking metal and metal‐free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions

Chen

2009

J Comput Chem

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The charge-transport properties of the one-dimensional stacking metal phthalocyanine iodides (M(Pc)I, M = Fe, Co, Ni, Cu) and metal-free phthalocyanine iodide (H2(Pc)I) have been theoretically investigated. On the basis of the tight-binding approximation and two-state theory, both the site-energy corrected energy splitting in dimer and Fock-matrix-based methods are used to calculate the transfer integral. The intermolecular motions, including interplanar translation, rotation, slip, and tilt, exert remarkable impacts on the transfer integral. The order/disorder of the dopant stack and the long-range electrostatic interactions are also demonstrated to be crucial factors for modulation of charge-transport properties. The transfer integral undergoes slight changes under an applied electric field along the stacking direction in the range of 10(6)-10(7) V cm(-1). The change of central metals in MPc has little effect on the transfer integrals, but significantly affects the reorganization energies. The extension of the pi-conjugation in macrocyclic ligand brings about considerable influence on the transfer integrals. Peripheral substitutions by animo, hydroxyl, and methyl lead to deviations from planarity of macromolecular rings, and hence affect the valence bands significantly.

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Section: Stacking Modelsmentioning

confidence: 99%

Charge transport in stacking metal and metal‐free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions

Chen

2009

J Comput Chem

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] In particular, the one-dimensional conductor based on a metal phthalocyanine ͑MPc͒ are the unique double-chain system which involves two conductive pathways in the same molecular column. The phthalocyanine molecule is located on a fourfold axis in a tetragonal lattice, and these molecules are stacked with a metal-over-metal overlapping mode.…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced d–π charge transfer in one-dimensional phthalocyanine conductors, NiPc(AsF6)0.5 and CoPc(AsF6)0.5

Hiejima

Yakushi

1995

The Journal of Chemical Physics

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Direct structural characterization of charge localization in metal to ligand charge transfer complexes AIP Conf.Pressure dependence of optical absorption spectra were measured for ͑phthalocyaninato͒-nickel hexafluoroarsenate, NiPc(AsF 6 ) 0.5 and ͑phthalocyaninato͒-cobalt hexafluororarsenate, CoPc(AsF 6 ) 0.5 . We found a charge transfer from the central metal ion to the macrocycle at 0.5 GPa in NiPc(AsF 6 ) 0.5 and 1.1 GPa in CoPc(AsF 6 ) 0.5 . According to the electron-filling process in the -conduction band, a metal-insulator transition and an evolution of the energy gap was observed in NiPc(AsF 6 ) 0.5 . On the other hand, nonmetallic CoPc(AsF 6 ) 0.5 showed a continuous change.

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“…It should be also noted that in the species [PcFeCl] 2 I 2 , having the two PcFeCl fragments held together by the central and symmetrically residing I 2 molecule, the Fe(III) centers form slightly longer Fe III -N p bond distances (0.1945 (3) nm) and are pulled out of the average Pc plane by 0.030 nm due to the presence of the apical Cl atoms. 22 The ADXD technique supplies suitable information on the spatial distribution of the µ-Oxo showing a cofacial aggregation and separated by a distance of 0.352 nm. These structural parameter values have been utilized to achieve the theoretical radial distribution function Diff(r) to be compared with the EDXD experimental one.…”

Section: Resultsmentioning

confidence: 99%

A NANOSTRUCTURED POLYMORPH OF Μ-Oxobis(phthalocyaninatoiron(iii)) STUDIED BY ANGULAR AND ENERGY DISPERSIVE X-Ray DIFFRACTION

Matassa

Ballirano

Donzello

et al. 2007

NANO

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A new approach of X-ray diffraction was used to investigate the nanostructured µ-Oxo(2) polymorph of µ-oxo-bis(phthalocyaninatoiron(III)), [PcFe-O-FePc]. The packing of the dinuclear units was determined by the Rietveld method on Angular Dispersive X-ray Diffraction (ADXD) data, whereas the intramolecular geometry was optimized by Energy Dispersive X-ray Diffraction (EDXD) exploiting the peculiar strength of those techniques. The dimension of the nanoparticles was estimated from the Fourier transform of the EDXD experimental structural function.

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Preparation, structures, and physical properties of two products from the iodination of (phthalocyaninato)iron(II)

Cited by 72 publications

References 9 publications

Charge transport in stacking metal and metal‐free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions

Charge transport in stacking metal and metal‐free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions

Pressure-induced d–π charge transfer in one-dimensional phthalocyanine conductors, NiPc(AsF6)0.5 and CoPc(AsF6)0.5

A NANOSTRUCTURED POLYMORPH OF Μ-Oxobis(phthalocyaninatoiron(iii)) STUDIED BY ANGULAR AND ENERGY DISPERSIVE X-Ray DIFFRACTION

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