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The impact of various substituent moieties on the molecular framework of a conjugated D−A system in resistive switching memory property has been scrutinized through an array of novel D‐π‐A molecules. The synthesized molecules with triphenylamine (TPA) as the electron donor and dicyanovinylindanone (IC) as the electron acceptor demonstrated substantial non‐volatile WORM (Write‐Once Read‐Many) memory behaviour with appreciable ON/OFF current ratios up to 105 and a lowest recorded threshold voltage of −0.80 V. The well‐balanced combination of these potent electron donating and accepting units culminated in exceptional intramolecular charge transfer interactions and minimal band gap values (1.82–2.31 eV) for the molecules, as demonstrated by photophysical and electrochemical investigations. These factors, coupled with the thin‐film morphological studies, corroborated the superior performance of the fabricated devices. A longer retention time of 2000s and an endurance of 100 cycles mark the substantial stability of the memory devices. Moreover, conversion from binary to ternary WORM memory was achieved by the effective tuning of the electronic properties of the D−A systems by various substituent moieties. Molecular simulation studies revealed that the resistive switching phenomenon arises from a synergistic interplay of charge transfer and charge trapping processes within these D−A systems. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

This study investigates the influence of aryl and ethynyl linkers as well the effect of various pi‐end‐groups on the performance of the quinoline‐based organic field‐effect transistors. A series of new functionalized quinolines with D‐π‐A‐π‐D and A‐π‐A‐π‐A architectures are designed and synthesized via the Sonagashira cross‐coupling reaction. All the new compounds are well characterized and their photophysical properties are studied. The bottom gate‐top contact–organic field‐effect transistors devices are fabricated using the spin‐coating technique. By employing the pre and post‐annealing technique, films with uniform surface coverage are obtained. The variation in the end‐groups results in versatile packing arrangements which determine their good charge transport properties. The p‐channel transistor behavior is observed for all the new compounds. Among the molecules studied, methoxyphenyl and thiophen‐2‐yl terminal functionalized with D‐π‐A‐π‐D architecture exhibit the higher p‐channel transistor characteristics with hole mobilities of 1.39 and 1.33 cm2 V−1 s−1, respectively. The good charge carrier mobilities are supported by an electron‐donating methoxy group and thiophene as the end‐groups with high highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) levels, extensive π‐conjugation, and better self‐assembly. [ABSTRACT FROM AUTHOR]

Phenanthro[9,10‐d]imidazole is synthesized by employing Radziszewski method and further functionalized through palladium catalyzed Suzuki cross‐coupling reaction. Solution processable organic field‐effect transistors (OFETs) are assembled in bottom gate‐top contact architecture. A binary solvent system comprising of chloroform/toluene in the ratio of 1/1 is preferred for the deposition of active semiconducting layer. The fabricated devices demonstrated excellent p‐type characteristics with a good mobility, high ON/OFF ratio of 109 and a minimum threshold voltage of −4.5 V. Computational investigations indicted proper charge separation of the energy levels for the phenanthro[9,10‐d]imidazole containing nitro group. Frontier molecular orbitals and the packing patterns obtained from computational studies suggest an efficient band gap for better device operation. The ordered morphologies of the molecules obtained from SEM analysis prove to be beneficial in the OFET performance. The photophysical, electrochemical and thermal properties of the molecules are studied in detail. The research work majorly emphasized on structural designing of the phenanthro[9,10‐d]imidazoles for potential applications in organic devices. [ABSTRACT FROM AUTHOR]

The impact of various substituent moieties on the molecular framework of a conjugated D-A system in resistive switching memory property has been scrutinized through an array of novel D-π-A molecules. The synthesized molecules with triphenylamine (TPA) as the electron donor and dicyanovinylindanone (IC) as the electron acceptor demonstrated substantial non-volatile WORM (Write-Once Read-Many) memory behaviour with appreciable ON/OFF current ratios up to 105 and a lowest recorded threshold voltage of -0.80 V. The well-balanced combination of these potent electron donating and accepting units culminated in exceptional intramolecular charge transfer interactions and minimal band gap values (1.82-2.31 eV) for the molecules, as demonstrated by photophysical and electrochemical investigations. These factors, coupled with the thin-film morphological studies, corroborated the superior performance of the fabricated devices. A longer retention time of 2000s and an endurance of 100 cycles mark the substantial stability of the memory devices. Moreover, conversion from binary to ternary WORM memory was achieved by the effective tuning of the electronic properties of the D-A systems by various substituent moieties. Molecular simulation studies revealed that the resistive switching phenomenon arises from a synergistic interplay of charge transfer and charge trapping processes within these D-A systems., (© 2024 Wiley-VCH GmbH.)