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March 2025
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39 Reads
The growing demand for advanced photonic and electro-optical devices necessitates the rational design of novel functional materials. Liquid crystals (LCs) are particularly promising due to their highly tunable electro-optical properties....
February 2025
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8 Reads
Langmuir
February 2025
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16 Reads
Journal of Molecular Liquids
January 2025
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39 Reads
ACS Omega
1,2,4-Oxadiazoles are well recognized for their exceptional physical, chemical, and pharmacokinetic properties, making them promising candidates for various therapeutic applications. These include treatments for cystic fibrosis, Duchenne muscular dystrophy, Alzheimer’s disease, and a broad spectrum of other therapeutic interventions such as antituberculosis, anticancer, antibiotic, anti-inflammatory, and anticonvulsant activities. In this study, single crystals of a novel 1,2,4-oxadiazole derivative, methyl-4-(5-(4-(octyloxy)phenyl)-1,2,4-oxadiazol-3-yl)benzoate, were grown by a slow evaporation technique. The structural elucidation was performed using X-ray diffraction analysis, confirming the compound’s crystalline structure in the triclinic system. The analysis revealed a linear conformation with bond lengths closely aligned with Cambridge Structural Database (CSD) averages, signifying high precision in the molecular structure. A detailed CSD study identified nine principal configurations of the phenyl octyloxy moiety, underscoring the structural diversity of the compound. Hirshfeld surface analysis highlighted the predominance of C–H···O and C–H···π interactions, with dispersion energy playing a critical role in stabilizing the crystal lattice. Docking studies against key microbial targets, particularly E. coli FabH, demonstrated superior binding energies, suggesting significant antimicrobial potential. The comprehensive suite of structural and computational analyses underscores the potential of the synthesized 1,2,4-oxadiazole derivative, which may be one of the promising candidates for antimicrobial drug development. Future in vitro, in vivo studies will be supportive in optimizing the derivative for enhanced efficacy and further elucidating its pharmacological mechanisms, paving the way for potential clinical applications. This study not only provides insights into the structural and functional properties of a novel 1,2,4-oxadiazole derivative but also highlights its promising role in antimicrobial drug discovery.
December 2024
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48 Reads
The future of next‐generation electronics relies on low‐cost organic semiconductors that are tailored to simultaneously provide all requisite optoelectronic properties, focusing greatly on ambipolar charge‐transport and solution processability. In this regard, room‐temperature discotic liquid crystals (DLCs) are potential candidates, where quasi‐1D self‐assembly affords a charge‐transport channel along their columnar axis. This work shows a molecular design strategy by utilizing anthraquinone as the primary motif, surrounded by ester functionalized tri‐alkoxy phenyl units to develop room‐temperature DLCs (1.1–1.3). Here, the polar ester functionality stabilizes the columnar mesophase over a wide range through the involvement of dipole‐dipole interaction along with the π–π stacking. Throughout the entire mesophase transition, reported compounds 1.1–1.3 exhibit a highly ordered 2D columnar oblique (Colob) self‐assembly. Space charge limited current (SCLC) experiments reveal balanced ambipolar charge transport, with the maximum hole and electron mobilities of 5.04 and 4.93 cm² V⁻¹ s⁻¹, respectively. From the conoscopic results, their propensity to align in a highly homeotropic fashion is demonstrated. It is further justified by the azimuthal plot corresponding to the (11) peak of grazing incidence small angle X‐ray scattering (GISAXS), denoting the crucial role of the design and alignment for efficient movement of charge carriers in the material.
November 2024
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29 Reads
ACS Applied Materials & Interfaces
November 2024
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17 Reads
Journal of Molecular Liquids
October 2024
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41 Reads
Materials that combine spin‐crossover (SCO) and liquid crystal (LC) behavior have gained significant attention due to their potential applications in technological devices, attributed to their easy processability. Herein, we report three neutral heteroleptic Fe(II) complexes: [Fe(dpa‐C4)2(NCS)2] (1), [Fe(dpa‐C6)2(NCS)2] (2), and [Fe(dpa‐C16)2(NCS)2] (3) (dpa‐Cn=N‐alkyl‐N‐(pyridin‐2‐yl)pyridin‐2‐amine; n=4, 6 and 16), which exhibit thermal‐induced spin transition behavior. The transition profiles and temperatures are effectively modulated by the length of the alkyl chains. Longer alkyl chains result in gradual and higher T1/2 values, while the shorter chains lead to abrupt SCO with lower T1/2 (i. e. T1/2=259 K (3) >237 K (2) >211 K (1)). Crystallographic studies reveal the impact of hydrophobic and hydrophilic packing in the crystal lattice, contributing to cooperativity and thereby affecting the SCO behavior. Complex 3 with long alkyl chain substitution, displayed non‐synchronized SCO‐LC behavior due to the thermal motion of the alkyl chains.
August 2024
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56 Reads
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2 Citations
Soft Matter
Non-symmetrical cholesterol-based dimers have emerged as crucial materials in the field of liquid crystal research, owing to their remarkable ability to stabilize various exotic mesophases, including the cholesteric nematic (N*)...
August 2024
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29 Reads
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1 Citation
The Journal of Physical Chemistry B
... The detailed procedure for the preparation and characterization of methyl-4-(5-(4-(octyloxy)phenyl)-1,2,4-oxadiazol-3yl)benzoate (3) was reported 34 elsewhere. 4-Cyano-methylbenzoate was converted into the corresponding amidoxime (1) by treating it with hydroxylamine hydrochloride in a basic medium. ...
August 2024
Journal of Molecular Liquids
... The resulting material exhibited a room-temperature columnar hexagonal mesophase and a narrow bandgap for efficient semiconducting behavior. Furthermore, it showed an elevated charge extraction ability from contact electrodes at a low voltage, achieving an electrical conductivity of 3.22 × 10 −4 S/m, the highest reported value for any pristine discotic LC film in a vertical charge transport device [78]. ...
February 2024
... 36−39 Recently, we have demonstrated that an amphiphilic diblock polymer with stimuli-responsive moieties in the hydrophobic domain can exhibit chain collapse behavior in response to external stimuli, leading to reversible transformation of vesicles to micelles by fine-tuning the packing parameter. 40 Thus, the coassembled vesicles, influenced by orthogonal stimuli, formed self-sorted compartments, offering potential applications in mimicking interactions of artificial cell models with the extracellular matrix. In that regard, we explored chirality-driven compartmentalization in dynamic supramolecular polymers and covalent polymers, moving a step closer to imitating orthogonality in biological systems. ...
November 2023
Chemical Communications
... In this context, Dhingra and co-workers developed a disc-like molecule based on a trialkynyl benzene core, which exhibited a nematic discotic mesophase at room temperature. The results of their work suggest that this material could be advantageous as a pure deepblue emissive component for organic light-emitting diodes (OLEDs) [74]. Moreover, disc-like molecules can also be used as solid-state solar thermal fuels (SSTFs), as demonstrated by Gupta [75]. ...
September 2023
Journal of Molecular Liquids
... At present, there are many reports on cyanostilbene materials because they have the advantages of relatively simple synthetic procedures and AIE/AIEE-activity. In addition, it is well know that the materials with donor-acceptor (D-A) structure often exhibit superior optical properties [17,18]. Substituted amino groups (R 2 N-) are widely used to construct D-A molecules with intramolecular charge transfer (ICT) and acid sensor due to its strong electron-donating ability and proton capture capability [19,20]. ...
May 2023
Journal of Molecular Liquids
... The spontaneous polarization vs. temperature displayed anomalous behaviour in the cybotactic nematic phase [31][32][33]. Unsymmetrical four-ring bent-core systems with -CH 3 moiety at the kink position of the central core are much more susceptible to stabilizing the unconventional phase structures than traditional higher phenyl ring systems [10,11,16,[34][35][36][37][38][39]. ...
May 2023
... Discotic liquid crystals (DLCs) composed of disc-shaped mesogenic units surrounded by multiple flexible chains have potential applications in organic field-effect transistors, organic light-emitting diodes, and organic photovoltaics because of their exceptional columnar self-assembly capabilities and high one-dimensional charge carrier mobility along the columnar superstructure. [22][23][24][25][26][27] Ionic discotic liquid crystals (IDLCs), which are the salts of DLCs, offer an opportunity for developing materials featuring combined electronic and ionic conductivities. Moreover, IDLCs can be better aligned on substrates and processed using cost-effective techniques, such as printing and electrostatic layer-by-layer deposition. ...
March 2023
Liquid Crystals
... ZnGlu displayed octahedronshaped crystals with a relatively smooth surface, approximately 120 nm in length ( Figure 1a). Bth-TFPOT-COF exhibited spherical-like morphology, with a size of approximately 50 nm ( Figure 1b) consistent with previous reports [31,32]. The coreshell M@C composite relatively retained ZnGlu's structural features but had a rougher surface because of the Bth-TFPOT-COF shell formation (Figure 1c). ...
January 2023
ACS Applied Nano Materials
... [18][19][20][21] The high charge carrier mobility is generally obtained either from increasing the aromatic core size of DLC molecules to get extension of the π-conjugated system like hexabenzocoronene and phthalocyanine DLCs derivatives or from the formation of highly ordered columnar phases via molecular self-assembly, for instance, the helical columnar phase and columnar plastic phase. [22][23][24] However, the syntheses and purification of compounds with large rigid aromatic cores are rather difficult and usually requires meticulous planning and often multiple synthesis steps, which reduce overall yield significantly, meanwhile, the poor solubility and high melting point which considerably limited their practical applications. The formation of highly ordered columnar phases via the molecular self-assembly of DLCs offers a more feasible strategy for increasing charge carrier mobility. ...
February 2023
Chemical Communications
... 23 The surface-manometry, optical spectroscopies, and AFM studies of the monolayer at air−water and air−solid interfaces unambiguously established edge-on assembly of molecules, presumably due to the π−π interaction between the DLC cores and interdigitation of the peripheral alkyl chains. 31 The monolayer was lifted from the Langmuir trough onto a transmission electron microscope (TEM) grid (grid spacing is around 20 μm) and a ring (of the diameter 2 mm) and could be transferred to any substrate directly from the water due to its free-standing ability. A comparison of the UV−visible absorption spectra in solution with the transmittance of a freestanding film on a quartz substrate indicates that the structure and hence the electronic energy levels were largely unperturbed upon transfer to the solid substrate. ...
February 2023
Soft Matter
