Latest ArticlesElectronic polarization has an important impact on the site energies of charge carriers that play a key role in determining the charge transport in organic semiconductors. Dipolar molecules have strong intermolecular interactions and widespread applications in organic optoelectronics. However, compared with nonpolar organic semiconductors, electronic polarization for dipolar systems has been rarely studied. Here, taking 1, 2, 3, 4-tetrafluoro-6, 7-dimethylnaphthalene as representative, we have calculated the electronic polarization energies of dipolar organic molecular crystals by means of a polarizable forcefield method. Surprisingly, our results point to that the polarization energies for this dipolar system are similar to those of nonpolar systems. In addition, the π-π stack contributes only about 30%~40% to the total polarization energy, thus the polarization effects along the three dimensions should be treated equally even for the one-dimensional stacking crystals.
A nonanuclear Cu4ⅡTi5Ⅳ heterometallic cluster, [Ti5Cu4O6(ba)16] (1, Hba=benzoic acid) was synthesized in one-pot reaction under the solvothermal condition. The metallic skeleton 1 contains a Ti5 core constructed from two vertex-shared Ti3 triangles and four separated Cu atoms outside which are connected together by μ3-O2- ions. Total 16 ba- ligands adopt μ2-η1:η1 coordination mode to protect the overall heterometallic core. Due to the unique d-d transitions of CuⅡ ion, the reflectance spectrum of 1 displays broad and strong absorption towards visible light extending to the near-infrared region. Moreover, 1 shows almost purely paramagnetic behavior with the presence of weak antiferromagnetic interactions at low temperatures.
In this study, we report the synthesis of novel palladium nanoflowers (Pd NFs) on amino-functionalized fullerene (C60-NH2) by hydrothermal self-assembly growth using ethylenediamine (EA) as a functional reagent. The successful formation of Pd nanoflowers supported amino-functionalized fullerene (C60-NH2/Pd NFs) is evidenced by UV-vis and powder X-ray diffraction (XRD). The morphology of Pd NFs over the C60-NH2 surface has been investigated by high-resolution transmission electron microscopy (TEM) and Fourier-transform infrared (FT-IR) techniques. The supported Pd nanoflowers (Pd NFs/C60-NH2) exhibit remarkably superior catalytic activity toward the reduction of 4-nitrophenol (4-NP). It exhibits remarkable UV-vis spectra response from 4-nitrophenol to 4-aminophenol (4-AP) (99% in 2.0 min) with a turnover frequency of 12.35 min-1. Its excellent catalytic stability and durability offer the promising application in catalysis.
Recent development of self-healing material has attracted tremendous attention, owing to its biomimetic ability to restore structure and functionality when encountering damages. Here, we develop a threedimensional (3D) printable self-healing composite conductive polymer by mixing hydrogen-bond-based supramolecular polymer with low-cost carbon black. It has a room-temperature self-healing capability in both conductivity and mechanical property, while its shear-thinning behavior enables fabrication of a self-healable circuit by 3D printing technology. As an application, the circuit shows an excellent temperature-dependent behavior of the resistance, indicating its great potential for practical application in the artificial intelligence field.
In this work, we adopt a new tobramycin (TOB)-dopamine coating system to endow thin film composite membranes with excellent antifouling and antimicrobial properties. Combining the hydrophilic and antibiofouling properties of both TOB and polydopamine, the TOB-dopamine modified membrane exhibits improved antifouling and antimicrobial properties compared with the conventional dopamine modified and unmodified membranes. The TOB-dopamine system has two advantages over the conventional modification with dopamine and tris buffer solution. First, TOB-dopamine modification is more efficient than the conventional dopamine modification due to the accelerating effect of TOB on dopamine polymerization. Second, the TOB-dopamine modified membranes exhibit better hydrophilicity, and enhanced antifouling and antimicrobial properties than the conventional dopamine modified membrane. Beyond engineering membranes, the proposed TOB-dopamine system can also be extended for wider surface hydrophilic and antimicrobial modifications.
Metal-organic frameworks (MOFs) are a class of outstanding materials in Li-air batteries because of their high surface areas, tailorable pore sizes and diverse catalytic centers. However, MOF-based batteries are facing challenges such as poor electronic conductivity and inferior long-cycle stability that limit their further development. This review first summarizes the progress of pristine MOFs and MOF-derived materials in Li-air batteries in the past 5 years, then provides a perspective for subsequent development of MOFs and their derivatives in this emerging field.
Hydroxyphosphoric acids display the unique biological activities, and they have some attractive prospects as clinical drug moleculars. Herein, a new approach for the synthesis of γ-oxo-phosphonates (the precursor of hydroxyphosphoric acid) has been established through the semipinacol rearrangement tactic involved the photo-induced phosphorus radical process. Most important, this transformation is avoid of the external oxidants, and occurs very well under the sunlight irradiation, meanwhile the γ-oxo-phosphonate was easily derivatized to obtain γ-hydroxyphosphoric acid, thus highlights the synthesis value of this method.
Bimetallic nanoparticles (AmBn) usually exhibit rich catalytic chemistry and have drawn tremendous attention in heterogeneous catalysis. However, challenged by the huge configuration space, the understanding toward their composition and distribution of A/B element is known little at the atomic level, which hinders the rational synthesis. Herein, we develop an on-the-fly training strategy combing the machine learning model (SchNet) with the genetic algorithm (GA) search technique, which achieve the fast and accurate energy prediction of complex bimetallic clusters at the DFT level. Taking the 38-atom PtmAu38-m nanoparticle as example, the element distribution identification problem and the stability trend as a function of Pt/Au composition is quantitatively resolved. Specifically, results show that on the Pt-rich cluster Au atoms prefer to occupy the low-coordinated surface corner sites and form patch-like surface segregation patterns, while for the Au-rich ones Pt atoms tend to site in the core region and form the core-shell (Pt@Au) configuration. The thermodynamically most stable PtmAu38-m cluster is Pt6Au32, with all the core-region sites occupied by Pt, rationalized by the stronger Pt-Pt bond in comparison with Pt-Au and Au-Au bonds. This work exemplifies the potent application of rapid global search enabled by machine learning in exploring the high-dimensional configuration space of bimetallic nanocatalysts.
The lithium metal battery has been considered as a promising candidate for next generation batteries. However, safety concerns caused by uncontrollable lithium dendrite growth on lithium anode are severely hampering the commercial application. Metal-organic frameworks (MOFs) become one of the most attractive materials due to the high porosity, structural designability and tunability. With unique open channels and pores as well as functional components in MOFs, the transportation and deposition of lithium ions can be regulated, which leads to enhanced electrochemical properties. Various strategies for lithium metal protection are proposed in recent works on applications of MOFs in lithium metal batteries. In this review, we highlight latest key approaches in this field and discuss the prospects for MOFs in advanced Li anodes.
A series of novel phenylpyrazole carboxylic acid derivatives containing fluorine moiety, i.e., diamides 11, simple aryl-bearing amides 12 and acylthioureas 14 were successfully synthesized based on the key fluoro-containing phenylpyrazole acid intermediate. The new compounds were identified and confirmed by melting point, 1H NMR, 13C NMR and elemental analysis or HRMS. The bioassay results indicated that some of the compounds possessed excellent insecticidal activities towards oriental armyworm, diamondback moth and corn borer at low concentrations. For examples, compounds 11a, 11e-g and 14b exhibited remarkable larvicidal activities with LC50 values of 0.13-0.39 mg/L and 0.0002-0.0014 mg/L against oriental armyworm and diamondback moth, respectively, were comparable with those of the control chlorantraniliprole. Particularly, 11e were found superior to chlorantraniliprole in oriental armyworm tests (LC50:0.23 mg/L vs. 0.26 mg/L); 11a, 11e, 11f and 14c in diamondback moth tests with LC50 values of 0.0002 mg/L, 0.0002 mg/L, 0.0008 mg/L and 0.0005 mg/L, respectively, were more effective than that of chlorantraniliprole. In addition, 12a also showed a promising insecticidal potential and development/optimization advantage. Compounds 11a, 11e-g, 12a, 14b and 14c could be considered as possible new leading structures for further study. The SAR investigation indicated that the compounds with fluorine motif (e.g., -F, -CF2H, -CF3) held apparently favorable insecticidal potentials, which provided useful guidance for further design/development of new phenylpyrazole-containing agrochemicals.
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