Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex

Haverkate, Lucas A.; Zbiri, Mohamed; Johnson, Mark R.; Carter, Elizabeth A.; Kotlewski, A.; Picken, Stephen J.; Mulder, Fokko M.; Kearley, Gordon J.

doi:10.1063/1.4856815

Cited by 21 publications

(13 citation statements)

References 70 publications

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“…The axial orientation could be desirable for organic electronic applications. 33 The results of this study can help guide the design of hybrid LCÀinorganic systems with desired column arrangements.…”

Section: Resultsmentioning

confidence: 96%

Columnar Liquid Crystals in Cylindrical Nanoconfinement

et al. 2015

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Axial orientation of discotic columnar liquid crystals in nanopores of inorganic templates, with the columns parallel to the axis of the nanochannels, is considered desirable for applications such as production of molecular wires. Here, we evaluate experimentally the role of the rigidity of the LC columns in achieving such orientation in nanopores where the planar anchoring (i.e., columns parallel to wall surface) is enforced. We studied the columnar phase of several discotic compounds with increasing column rigidity in the following order: dendronized carbazole, hexakis(hexyloxy)triphenylene (HAT6), a 1:1 HAT6-trinitrofluorenone (TNF) complex, and a helicene derivative. Using 2-D X-ray diffraction, AFM, grazing incidence diffraction, and polarized microscopy, we observed that the orientation of the columns changes from circular concentric to axial with increasing column rigidity. Additionally, when the rigidity is borderline, increasing pore diameter can change the configuration from axial back to circular. We derive expressions for distortion free energy that suggest that the orientation is determined by the competition between, on the one hand, the distortion energy of the 2-d lattice and the mismatch of its crystallographic facets with the curved pore wall in the axial orientation and, on the other hand, the bend energy of the columns in the circular configuration. Furthermore, the highly detailed AFM images of the core of the disclinations of strength +1 and +1/2 in the center of the pore reveal that the columns spiral down to the very center of the disclination and that there is no amorphous or misaligned region at the core, as suggested previously.

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Section: Resultsmentioning

confidence: 96%

Columnar Liquid Crystals in Cylindrical Nanoconfinement

et al. 2015

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“…1,2 Research on DLCs over the last few decades has shown that they can be considered promising materials for use in electronic applications as they exhibit one-dimensional high charge mobility along the axis of the column in the columnar mesophase. [3][4][5][6] The hexagonal columnar mesophase is commonly formed by DLCs, between plastic crystalline and isotropic phases as the molecules can self-organize and stack into columns, which is driven by the favorable p-p interaction between the aromatic cores. Hence, the self-assembly results in favorable charge transport along the axis of the column due to the delocalization of p-electrons.…”

Section: Introductionmentioning

confidence: 99%

Collective orientational order and phase behavior of a discotic liquid crystal under nanoscale confinement

et al. 2019

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“…In recent years, several attempts have been made regarding the synthesis of charge transfer (CT) complexes due to their structural applications in different branches of chemistry including organic semiconductors [ 1 , 2 ], photocatalysts [ 3 ], biological complexes [ 4 , 5 , 6 ], liquid crystals [ 7 ] and many more. Owing to their importance, since they can also act as an intermediate molecule or can have transitory existence in some important chemical reactions, efforts have been made by scientists to understand their synthetic applications.…”

Section: Introductionmentioning

confidence: 99%

“…liquid crystals [7] and many more. Owing to their importance, since they can also act as an intermediate molecule or can have transitory existence in some important chemical reactions, efforts have been made by scientists to understand their synthetic applications.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

Ahmed

Fatima

Shakya³

et al. 2022

Molecules

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Here, we report a facile route to the synthesizing of a new donor–acceptor complex, L3, using 4-{[(anthracen-9-yl)methyl] amino}benzoic acid, L2, as donor moiety with anthraquinone as an acceptor moiety. The formation of donor–acceptor complex L3 was facilitated via H-bonding and characterized by single-crystal X-ray diffraction. The X-ray diffraction results confirmed the synthesized donor–acceptor complex L3 crystal belongs to the triclinic system possessing the P-1 space group. The complex L3 was also characterized by other spectral techniques, viz., FTIR and UV absorption spectroscopy, which confirmed the formation of new bonds between donor L2 moiety and acceptor anthraquinone molecule. The crystallinity and thermal stability of the newly synthesized complex L3 was confirmed by powdered XRD and TGA analysis and theoretical studies; Hirshfeld surface analysis was performed to define the type of interactions occurring in the complex L3. Interestingly, theoretical results were successfully corroborated with experimental results of FTIR and UV absorption. The density functional theory (DFT) calculations were employed for HOMO to LUMO; the energy gap (∆E) was calculated to be 3.6463 eV. The complex L3 was employed as a photocatalyst for the degradation of MB dye and was found to be quite efficient. The results showed MB dye degraded about 90% in 200 min and followed the pseudo-first-order kinetic with rate constant k = 0.0111 min−1 and R2 = 0.9596. Additionally, molecular docking reveals that the lowest binding energy was −10.8 Kcal/mol which indicates that the L3 complex may be further studied for its biological applications.

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Electronic and vibronic properties of a discotic liquid-crystal and its charge transfer complex

Cited by 21 publications

References 70 publications

Columnar Liquid Crystals in Cylindrical Nanoconfinement

Columnar Liquid Crystals in Cylindrical Nanoconfinement

Collective orientational order and phase behavior of a discotic liquid crystal under nanoscale confinement

Crystal Structure, Topology, DFT and Hirshfeld Surface Analysis of a Novel Charge Transfer Complex (L3) of Anthraquinone and 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic Acid (L2) Exhibiting Photocatalytic Properties: An Experimental and Theoretical Approach

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