The molecular structure of copper- and nickel-phthalocyanine as determined by gas-phase electron diffraction and ab initio/DFT computations

Mastryukov, V. S.; Ruan, Chong‐Yu; Fink, Manfred; Wang, Z.; Pachter, Ruth

doi:10.1016/s0022-2860(00)00636-0

Cited by 52 publications

(47 citation statements)

References 33 publications

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“…The short molecular intensity curve was received in interval s = 4.0-15.0 Å -1 for copper complex. The poor experimental set of data, recorded for CuPc, in the opinion of authors [6], was the main reason of the observed disagreement of structural parameters of ligand in this molecule among the series of MPc molecules. We have undertaken the repeated study of the free molecule CuPc to get reliable molecular structure basing the intensity curves received in broad interval of scattering angles.…”

Section: Introductionmentioning

confidence: 92%

“…Despite intensive investigations of these compounds by different methods, at present the molecular structures of only five nonsubstituted metal phthalocyanine MPc, where M = Sn, Mg, Zn, Cu, and Ni, were studied by gas-phase electron diffraction (GED) method [5][6][7]. The first gasphase structure of CuPc complexes determined by gas electron diffraction was published more than 10 years ago [5].…”

Section: Introductionmentioning

confidence: 99%

“…In the studies of the aforementioned compounds, the authors [5][6][7] paid special attention to the determination of the position of the metal ion relative to N 8 C 8 plane of ring. For complex SnPc [5] the displacement of the metal ion out of the plane of the phthalocyanine fragment was found to be 1.0(1) Å .…”

Section: Introductionmentioning

confidence: 99%

“…The molecular structures of the other compounds MPc, where M = Mg, Zn, Cu were found to be absolutely planar. In the works [5,6], the structural analysis of all MPc complexes, where M = Sn, Mg, Zn, Cu was carried out using limited set of experimental data. The short molecular intensity curve was received in interval s = 4.0-15.0 Å -1 for copper complex.…”

Section: Introductionmentioning

confidence: 99%

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Accurate molecular structure of copper phthalocyanine (CuN8C32H16) determined by gas-phase electron diffraction and quantum-chemical calculations

et al. 2010

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The molecular structure of copper phthalocyanine was determined by synchronous gas-phase electron diffraction(GED) and mass spectrometric experiment and quantumchemical calculations. The DFT calculations with employing different basis sets give a molecular structure with D 4h symmetry that agreed satisfactorily the one found in experiment at 497 ± 5°C. The most important structural parameters are (GED): r h1 (Cu-N) = 1.949(5) Å , r h1 (N1-C1) = 1.381(5) Å , r h1 (C1-N2) = 1.325(5) Å , r h1 (C1-C2) = 1.459(5) Å , r h1 (C2-C3) = 1.399(4) Å , r h1 (C3-C4) = 1.397(4) Å , \CuN1C1 = 125.9(2)°, \N1C1N2 = 128.2(5)°, \C8N3C9 = 121.9(7)°, \N1C1C2 = 109.5(5)°, \C2C7C6 = 121.3(2)°.

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Section: Introductionmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Accurate molecular structure of copper phthalocyanine (CuN8C32H16) determined by gas-phase electron diffraction and quantum-chemical calculations

et al. 2010

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“…Previously reported molecular mechanics (MM) force field parameters and structural parameter values (bond lengths and angles) [23][24][25] were used for the calculations. Based on these molecular structures, we have calculated the intermolecular interaction energies of six different CuPc unit cell models; (i) the bulk α-herringbone structure, (ii) a planar layered bulk structure, (iii) the α-herringbone structure on PTCDA layer, (iv) a planar layered structure on PTCDA layer, (v) the α-herringbone structure on S-(1×1) layer and (vi) a planar layered structure on S-(1×1) layer.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Influence of intermolecular interactions on the structure of phthalocyanine layers in molecular thin film heterostructures

2003

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The surface structures of copper phthalocyanine (CuPc) thin films deposited on sulphur-passivated and plane perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA)-covered InAs(100) surfaces have been studied by low energy electron diffraction (LEED) and van der Waals (vdW) intermolecular interaction energy calculations. The annealing to 300 o C and 450 o C of (NH4)2Sx-treated InAs(100) substrates produces a (1×1) and (2×1) S-passivated surface respectively. The CuPc deposition onto the PTCDA-covered InAs(100) surface leads to a ring-like diffraction pattern, indicating that the 2D ordered overlayer exists and the structure is dominantly determined by the intermolecular interactions rather than substrate-molecule interactions. However, no ordered LEED patterns were observed for the CuPc on S-passivated InAs(100) surface. The intermolecular interaction energy calculations have been carried out to rationalise this structural difference. In the case of CuPc unit cells on PTCDA layer, the planar layered CuPc structure is more stable than the α-herringbone structure, consistent with the experimental LEED results. For CuPc unit cells on a S-(1×1) layer, however, the α-herringbone structure is more stable than the planar layered structure, consistent with the absence of diffraction pattern. The results show that the lattice structure during the initial stages of thin film growth is influenced strongly by the intermolecular interactions at the interface.

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Surface‐Mediated Spin Locking and Thermal Unlocking in a 2D Molecular Array

Cojocariu,

Windischbacher,

Baranowski

et al. 2023

Advanced Science

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Molecule-based functional devices may take advantage of surface-mediated spin state bistability. Whereas different spin states in conventional spin crossover complexes are only accessible at temperatures well below room temperature, and the lifetimes of the high-spin state are relatively short, a different behavior exhibited by prototypical nickel phthalocyanine is shown here. Direct interaction of the organometallic complex with a copper metal electrode mediates the coexistence of a high spin and a low spin state within the 2D molecular array. The spin state bistability is extremely non-volatile, since no external stimuli are required to preserve it. It originates from the surface-induced axial displacement of the functional nickel cores, which generates two stable local minima. Spin state unlocking and the full conversion to the low spin state are only possible by a high temperature stimulus. This spin state transition is accompanied by distinct changes in the molecular electronic structure that might facilitate the state readout at room temperature, as evidenced by valence spectroscopy. The non-volatility of the high spin state up to elevated temperatures and the controllable spin bistability render the system extremely intriguing for applications in molecule-based information storage devices.

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The molecular structure of copper- and nickel-phthalocyanine as determined by gas-phase electron diffraction and ab initio/DFT computations

Cited by 52 publications

References 33 publications

Accurate molecular structure of copper phthalocyanine (CuN8C32H16) determined by gas-phase electron diffraction and quantum-chemical calculations

Accurate molecular structure of copper phthalocyanine (CuN8C32H16) determined by gas-phase electron diffraction and quantum-chemical calculations

Influence of intermolecular interactions on the structure of phthalocyanine layers in molecular thin film heterostructures

Surface‐Mediated Spin Locking and Thermal Unlocking in a 2D Molecular Array

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