Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM,dynamics and docking simulations of protein–ligand complexes

The study is focused on examining 2,5-Substituted 4-Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV-Visible data was investigated and compared with the calculated energy and oscillator strength using the TD-DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein-ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities.     

High-Performance Organic Field-effect Transistors from Functionalized Zinc Meso-Porphyrins

A series of new zinc porphyrins were synthesized, and their charge transport property was tuned by introducing various groups. Triarylamine was introduced to the porphyrin moiety at the meso-position as an electron donor, enhancing the charge carrier mobility. All the synthesized zinc porphyrins are thermally stable with a decomposition temperature over 178 °C. High frontier molecular orbitals levels of these compounds make them stable donor materials. SEM analysis of zinc porphyrins fabricated by spin-coating resulted in diversely self-assembled films. Field-effect transistors were fabricated using bottom-gate/top-contact architecture (BGTC) by solution-processable technique. The higher charge carrier mobility of 5.17 cm²/Vs with on/off of 10⁶ was obtained for trifluoromethyl substituted compound due to better molecular packing. In addition, GIXRD analysis revealed zinc porphyrins films crystalline nature, which supports its better charge carrier mobility. The present investigation has validated that zinc porphyrin building blocks are an attractive candidate for p-channel OFET devices.     

Synthesis of highly fluorescent and water soluble perylene bisimide

Designed and synthesized a new highly water soluble N,N¹-bis（2-（（5-（（dimethylamino）methyl）furan-2-yl）methylthio）ethyl）-perylene -3,4,9,10-tetracarboxylic diimide from 2-（（5-（（dimethylamino）methyl）furan-2-yl）methylthio）ethanamine and perylene-3,4,9,10- tetracarboxylic dianhydride.The compound was characterized by ¹H,¹³C,2D NMR,mass and IR techniques.The compound is highly fluorescent with good solubility in water and other polar solvents.     

Self-assembly,optical and electrical properties of fork-tailed perylene bisimides

Effect of side-chain length on self-assembly, optical and electrochemical properties of N,N′-di(1-pentylbutyl)perylene-3,4,9,10-tetracarboxylic bisimide and N,N′-di(1-hexylpentyl)perylene-3,4,9,10-tetracarboxylic bisimide has been studied. The photo-physical, thermal and electrochemical properties were studied using UV–Vis and fluorescence, differential scanning calorimetry, and cyclic voltammetry, respectively. The molecules self-assembled as 1D – rods and molecular bundles, self-assembly was studied using SEM, optical and fluorescence microscopic techniques. The results concluded that the compound with short tail exhibits low solubility and self-assembled faster. The photo-physical properties of the compounds were not much affected by varying the alkyl chain length. The compounds geometries were optimized at 6-31G^∗ using DFT and the potentials were correlated with molecular orbitals.     

Butterfly-Like Triarylamines with High Hole Mobility and On/Off Ratio in Bottom-Gated OFETs

Highly π-extended butterfly-shaped triarylamine dyads with aryleneethynylene spacer were constructed using an efficient synthetic route. These aryleneethynylene-bridged dyads are highly fluorescent and exhibited high HOMO levels, and low bandgaps, which are suitable for high-performance p-type OFETs. The field-effect transistors were fabricated through a solution-processable method and exhibited promising p-type performance with field-effect mobility up to 4.3 cm²/Vs and high I_on/off of 10⁸ under ambient conditions.     

Solution-Processable Unsymmetrical Triarylamines: Towards High Mobility and ON/OFF Ratio in Bottom-Gated OFETs

Self-assembly of organic small molecules into an ordered thin film has been the key strategy towards efficient charge transport for organic field-effect transistors (OFETs). Solution processing is a feasible and economic way to enhance pi–pi interaction. Herein, nitrile-substituted unsymmetrical triarylamines for OFET applications with high mobility are reported. The compounds were constructed by Suzuki cross-coupling reactions under inert conditions. The HOMO level of about 5.3 eV indicates good hole-transporting ability. OFETs were assembled in bottom-gate, top-contact architecture. Devices fabricated from a binary solvent system exhibited excellent p-channel characteristics, with impressively high charge-carrier mobility of up to 2.58 cm² V⁻¹ s⁻¹ and I_ON/OFF current ratios of 10⁶–10⁷. SEM and AFM analysis showed the efficient molecular self-assembly attained by the simple and effective solvent-engineering method. Theoretical insights obtained by DFT calculations supported by single-crystal structures showed that the crystalline nature and packing modes of these compounds ensure high mobility. The results prove that these compounds have great potential for use in numerous electronic applications, such as sensors and logic switches.     

Self-assembly and optical properties of N N′-bis(4-(1-benzylpiperidine))perylene-3,4,9,10-tetracarboxylic diimide

Well-defined nanobelts with strong fluorescence were fabricated from a perylene tetracarboxylic diimide molecule modified with specific side-chain substitution. The new perylene diimide was characterised by ¹H, ¹³C NMR, mass and IR spectral techniques. The photophysical and electrochemical properties were investigated by UV–vis absorption, fluorescence, differential scanning calorimetry and cyclic voltammetry. 1D nanobelt self-assembly of the compound was studied with optical, fluorescence and scanning electron microscopic techniques. The observed self-assembly was supported by computational studies using density functional theory and natural bond order analysis. The optimised molecule was fit into crystal space theoretically, and the observed band gap was correlated well with optical and electrical properties.