Electronic conjugation through covalent bonds is generally considered as the basis for electronic transition of organic luminescent materials. Tetraphenylethylene (TPE), an efficient fluorophore with aggregation-induced emission character, fluoresces blue in aggregate state, and such photoluminescence always ascribed to through-bond (TBC) among four phenyl rings central C═C bond. However, this work, systematic spectroscopic studies DFT theoretical simulation reveal that intramolecular...

Abstract In this work, we take a different angle to the benchmarking of time‐dependent density functional theory (TD‐DFT) for calculation excited‐state geometries by extensively assessing how accurate such are compared ground‐state calculated with ordinary DFT. To end, consider 20 medium‐sized aromatic organic compounds whose lowest singlet excited states ideally suited TD‐DFT modeling and very well described approximate coupled‐cluster singles doubles (CC2) method, then use method six...

Nanosized cage-within-cage compounds represent a synergistic molecular self-assembling form of three-dimensional architecture that has received particular research focus. Building multilayered ultralarge cages to simulate complicated virus capsids is believed be tough synthetic challenge. Here, we synthesize two large double-shell supramolecular by facile self-assembly presynthesized metal-organic hexatopic terpyridine ligands with metal ions. Differing from the mixture prisms formed inner...

The electrochemical oxygen reduction reaction (ORR) offers an alluring and sustainable alternative to the traditional anthraquinone process for hydrogen peroxide (H₂O₂) synthesis. However, challenges remain in developing scalable electrocatalysts cost-effective reactors high-purity H₂O₂ production. This study introduces a simple yet effective mechanical mixing method fabricate hybrid electrocatalyst from oxidized carbon nanotubes layered double hydroxides (LDHs). easily accessible low-cost...

Acidic sophorolipid (SL) molecules derived from yeasts represent a novel type of asymmetrical bolaamphiphiles due to their unique structural features that include an polar head size (disaccharide vs COOH), kinked hydrophobic core (cis-9-octadecenoic chain), and non-amide polar−nonpolar linkage. Light microscopy, small- wide-angle X-ray scattering, FT-IR spectroscopy, dynamic laser light scattering were used investigate the supramolecular structures self-assembled aggregates SL at different...

Graphene oxide, with sufficient oxygen-containing groups, is integrated electronically conductive carbon nanotubes to be explored as an efficient metal-free catalyst for the oxygen reduction reaction. Preliminary theoretical calculations density functional theory method indicate that existence of graphene oxide favorable adsorption and subsequent four-electron reactions O2. Furthermore, this oxygen-enriched hybrid material was tested a cathode in aprotic/aqueous electrolyte Li-air batteries....

Abstract Three generations of metalated trigonal supramolecular architectures, so‐called metallo‐triangles, were assembled from terpyridine (tpy) complexes. The first generation (G1) metallo‐triangles directly obtained by reacting a bis(terpyridinyl) ligand with 60° bite angle and Zn II ions. direct self‐assembly G2 G3 triangles mixing organic ligands , however, only generated mixture G1 G2, as well trace amount insoluble polymer‐like precipitate. Therefore, modular strategy based on the...

In article number 1803800, advanced carbon electrocatalysts are addressed from the basic synthesis strategies to fundamental understanding on electrocatalytic mechanisms. Qiang Zhang, Yaobing Wang, Jintao and co-workers put a special focus atomic modulation structural design for bifunctional applications in metal–air batteries.

The non-doped device of novel deep-blue emission material PPI-3-SBF with weak intramolecular charge transfer characteristics achieves a maximum EQE 8.41% CIE y = 0.07.

Discrete spherical metallo-organic capsules at the nanometer scale, especially those constructed from unique building blocks, have received significant attention recently because of their fascinating molecular aesthetics and potential applications due to compact cavities. Here, synthesis characterization a hexapodal, branched terpyridine ligand are presented along with nearly quantitative self-assembly resulting tetrameric metallo-nanosphere. This metallo-nanosphere exhibited four...

Linear and hyperbranched poly(azomethine)s (PAMs)-based on triphenylamine moieties are synthesized used as the functioning layers in Ta/PAM/Pt resistive switching memory devices. Comparably, PAM with isotropic architecture semi-crystalline nature shows enhanced behaviors more uniform distribution of HRS LRS resistances.

A new approach to the design of more efficient light-driven rotary molecular motors is presented and evaluated computationally based on dynamics simulations. The involves enabling part motor become aromatic in photoactive excited state, found sharply increase quantum yields photoisomerizations that underlie function. Excited-state aromaticity thus holds promise as a guiding principle toward better-performing motors.

Developing a methodology to build target structures is one of the major themes synthetic chemistry. However, it has proven be immensely challenging achieve multilevel elaborate molecular architectures in predictable way. Herein, we describe self-assembly series pinwheel-shaped starlike supramolecules through three rationally preorganized metalloligands L1–L3. The key octa-uncomplexed terpyridine (tpy) metalloligand L3, synthesized with an 8-fold Suzuki coupling reaction metal-containing...

The deformation of tunnel support structures during construction is influenced by geological factors, geometrical and factors. Accurate prediction structure crucial for engineering safety optimizing parameters. Traditional methods have often relied on numerical simulations model experiments, which may not always meet the time-sensitive requirements. In this study, we propose a fusion deep neural network (FDNN) that combines multiple algorithms with complementary information encoding method....

The oxidation of [Sm(DippForm)2(thf)2] (1; DippFormH = N,N′-bis(2,6-diisopropylphenyl)formamidine) by tert-butyl chloride, 1,2-dibromoethane, and iodine, respectively, at ambient temperature led to the isolation light yellow crystalline samarium(III) halide complexes [Sm(DippForm)2X(thf)] (2, X Cl; 3, Br; 4, I) in good yield. subsequent metathesis reaction [Ln(DippForm)2X(thf)] Ln Sm, La, F) with LiMe LiCH2SiMe3 generated samarium alkyl [Sm(DippForm)2R(thf)] (5, R Me; 6, CH2SiMe3) rare...

A fundamental requirement for achieving photoinduced unidirectional rotary motion about an olefinic bond in a molecular motor is that the potential energy surface of excited state asymmetric with respect to clockwise and counterclockwise rotations. In most available light-driven motors, such asymmetry guaranteed by presence stereocenter. Here, we present non-adiabatic dynamics simulations based on multiconfigurational quantum chemistry demonstrate this chiral feature not essential inducing...

A popular approach to developing molecular solutions for solar‐energy storage is based on exploiting the reactions of photoswitches. However, given that in question are usually reverse one another, it becomes imperative handle conflicting performance criteria when optimizing reactions. Here, studying diarylethene switches operated by electrocyclization (for storing solar energy) and cycloreversion releasing reactions, we show these processes can be made simultaneously exhibit desired...

Abstract The electrochemical oxygen reduction reaction (ORR) offers an alluring and sustainable alternative to the traditional anthraquinone process for hydrogen peroxide (H₂O₂) synthesis. However, challenges remain in developing scalable electrocatalysts cost‐effective reactors high‐purity H₂O₂ production. This study introduces a simple yet effective mechanical mixing method fabricate hybrid electrocatalyst from oxidized carbon nanotubes layered double hydroxides (LDHs). easily accessible...