Polymorph prediction of organic pigments

Panina, N.; Ven, R. Van de; Verwer, P.; Meekes, Hugo; Vlieg, E.; Deroover, G.

doi:10.1016/j.dyepig.2008.02.006

Cited by 15 publications

(11 citation statements)

References 18 publications

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“…The reflections for the thin film of 5Cl are ascribed to an orthorhombic lattice with a = 9.94 Å, b = 4.91 Å, and c = 35.06 Å, whereas that of 5Br to a monoclinic lattice with a = 9.94 Å, b = 4.91 Å, c = 37.23 Å, and β = 109°. A packing motif similar to 5Br was previously predicted for the XRD patterns of a carbazoledioxazine derivative with ethyl substituents (violet 23) . It was thought that these different molecular orientations resulted in the different TFT mobilities.…”

Section: Resultssupporting

confidence: 57%

“…A packing motif similar to 5Br was previously predicted for the XRD patterns of a carbazoledioxazine derivative with ethyl substituents (violet 23). 68 It was thought that these different molecular orientations resulted in the different TFT mobilities. Based on the GIXRD patterns, 5F and 5Cl packed in orthorhombic lattices had a carrier pathway only in the π−π stacking direction.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Halogen Substitution Effects on the Molecular Packing and Thin Film Transistor Performances of Carbazoledioxazine Derivatives

et al. 2016

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Solution-processable carbazoledioxazine derivatives with different halogen substituents (F, Cl, and Br) were newly synthesized by condensation and subsequent cyclization reactions. The chemical structures were confirmed by 1 H NMR and IR spectroscopies as well as MALDI-TOF mass spectrometry. All three carbazoledioxazines possessed a high thermal stability with decomposition temperatures exceeding 270 °C and exhibited thermal transitions upon heating. The phases were characterized by their wide-angle X-ray diffraction patterns at various temperatures. In addition, the energy levels of the carbazoledioxazines were estimated from the optical absorption spectra and electrochemical redox potentials of the thin films. All three derivatives displayed more or less the same energy levels: highest occupied molecular orbitals (HOMOs) of −5.3 eV and lowest unoccupied molecular orbitals (LUMOs) of −3.5 ∼ −3.6 eV. Despite this fact, the Br derivative showed higher hole mobilities with the maximum mobility of 4.9 × 10 −3 cm 2 V −1 s −1 in the thin film transistors as compared to those of the counter F and Cl derivatives. This was attributed to the bimodal carrier pathways formed through the monoclinic molecular orientation of the Br derivative, revealed by grazing-incidence X-ray diffraction (GIXRD) measurements.

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Section: Resultssupporting

confidence: 57%

Section: ■ Results and Discussionmentioning

confidence: 99%

Halogen Substitution Effects on the Molecular Packing and Thin Film Transistor Performances of Carbazoledioxazine Derivatives

et al. 2016

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“…The structure of flsZ has been determined using a combined CSP/PXRD approach and further supported by TEM analysis. The determination of this crystal structure gives yet another example where a combination of experimental techniques such as PXRD, TEM, and solid‐state NMR with CSP proves to be exceptionally useful.…”

Section: Resultsmentioning

confidence: 99%

Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study

Arhangelskis

Eddleston

Reid

et al. 2016

Chemistry A European J

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Fluorescein is known to exist in three tautomeric forms defined as quinoid, zwitterionic, and lactoid. In the solid state, the quinoid and zwitterionic forms give rise to red and yellow materials, respectively. The lactoid form has not been crystallized pure, although its cocrystal and solvate forms exhibit colors ranging from yellow to green. An explanation for the observed colors of the crystals is found using a combination of UV/Vis spectroscopy and plane‐wave DFT calculations. The role of cocrystal coformers in modifying crystal color is also established. Several new crystal structures are determined using a combination of X‐ray and electron diffraction, solid‐state NMR spectroscopy, and crystal structure prediction (CSP). The protocol presented herein may be used to predict color properties of materials prior to their synthesis.

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“…As previous studies [4,5,7] had suggested, we calculated the atomic ESPD charges using HartreeeFock method with 6-31G(d) basis set. When we used other point charges calculated by QEq [22] or Gasteiger [23] methods, no simulated structure was found similar to the X-ray crystal structure.…”

Section: Dppmentioning

confidence: 99%

Crystal structure prediction of organic materials: Tests on the 1,4-diketo-3,6-diphenylpyrrolo(3,4-c)pyrrole and 1,4-diketo-3,6-bis(4′-dipyridyl)-pyrrolo-[3,4-c]pyrrole

et al. 2011

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Polymorph prediction of organic pigments

Cited by 15 publications

References 18 publications

Halogen Substitution Effects on the Molecular Packing and Thin Film Transistor Performances of Carbazoledioxazine Derivatives

Halogen Substitution Effects on the Molecular Packing and Thin Film Transistor Performances of Carbazoledioxazine Derivatives

Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study

Crystal structure prediction of organic materials: Tests on the 1,4-diketo-3,6-diphenylpyrrolo(3,4-c)pyrrole and 1,4-diketo-3,6-bis(4′-dipyridyl)-pyrrolo-[3,4-c]pyrrole

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