The cover picture shows three Sc₂@C₈₀ isomers predicted by theoretical calculations. The calculated results clearly show that Sc₂@C₈₀-I_h, Sc₂@C₈₀-D_5h, and Sc₂C₂@C₇₈-C_2v can be identified as three isomers corresponding to the experimentally isolated Sc₂C₈₀ isomers. Frontier molecular orbital analysis indicates that the two Sc₂@C₈₀ isomers have a charge state as (Sc³⁺)₂@C₈₀⁶⁻ and the Sc₂C₂@C₇₈ has a charge state of (Sc³⁺)₂C₂²⁻@C₇₈⁴⁻. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and ¹³C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. More details are discussed in the article by Wang et al. on page 765–770.

Two supramolecular compounds based on polyoxometalates, isonicotinic acid, and metal cations (Cd and Co) show 1D channels and cavities, respectively, constructed by the coordinated metal cations through π-π interactions and hydrogen bonds. Keggin anions play the template role inside the channels and cavities to achieve 3D frameworks.

A systematic density functional theory (DFT) investigation has been carried out to explore the most stable structures of Sc₂C₈₀. The results clearly show that Sc₂@C₈₀-I_h, Sc₂@C₈₀-D_5h, and Sc₂C₂@C₇₈-C_2v can be identified as three isomers Sc₂C₈₀ metallofullerene with the lowest energy. Frontier molecular orbital analysis indicates that the two Sc₂@C₈₀ isomers have a charge state as (Sc³⁺)₂@C₈₀⁶⁻ and the Sc₂C₂@C₇₈ has a charge state of (Sc³⁺)₂C₂²⁻@CC₇₈⁴⁻.

Using DFT method, the stable adsorption configurations of Cu₄ cluster on Cr₂O₃ (0001) surface were investigated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configuration of Cu₄ cluster, respectively. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu₄ cluster on Cr₂O₃ (0001) surface. Moreover, it was observed that the Cu₄ cluster showed the definite stable adsorption sites on Cr₂O₃ (0001) surface, namely 3-fold O sites. During the adsorption process of Cu₄ cluster onto Cr₂O₃ (0001) surface, the Cu₄ cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu₄ cluster and Cr₂O₃ (0001) surface would bond in the form of local polarization to enhance the stability of adsorption configuration.

Properties of dimethyl 3-(alkylamino)-5,10-dioxo-5,10-dihydro-1H-pyrazolo[1,2-b]phthalazine-1,2-dicarboxylate and its derivatives were studied by means of ab initio method. NO₂ derivative of title compound was synthesized and the nature of its intramolecular hydrogen bond (HB) was investigated. Furthermore, the topological properties of the electron density distributions for NH···O intramolecular bridges were analyzed in terms of the Bader theory of atoms in molecules (AIM).

Unsymmetric complexes of 4-POXD-6/Cn (n=6, 8, 12) were obtained by mixed 4-POXD-6 and Cn. The complexes exhibit nematic and smectic A phases only in the cooling runs.

Two new azo-based coordination compounds with a flexible second ligand have been synthesized as a couple of isomers whose interpenetration could be suppressed by simply tuning the reaction temperature, which results in the presence of free volume.

Michael addition reaction of fluorinated nitro compounds with methyl acrylate, acrylonitrile and MVK gave adducts bearing a fluorinated quaternary carbon center in acceptable to good yields.

The slowest growth rate of CdTe nanocrystals was obtained under current strictly optimized synthesis conditions. Blue emission of aqueous synthesized CdTe nanocrystals was realized.

The one-dimensional double chain structure can be extended to two dimensional supramolecular structure via π-π stacking interactions and hydrogen bonds.

A series of novel N-pyridylpyrazole carbonyl thioureas were synthesized and their structures were characterized by melting points, ¹H NMR, IR and elemental analysis or HRMS. Their insecticidal activity were also investigated.

A simple and concise approach for the preparation of 2-(benzofuran-2-yl)benzo[h]quinoline-3-carboxylic acid derivatives (3a–3g) is described, involving the one-pot reaction of ethyl 2-(chloromethyl)benzo[h]quinoline-3-carboxylate (2) with various substituted salicylaldehydes as well as 2-hydroxy-1-naphthaldehyde as a key step. The substrate 2 was prepared in good yield by a mild, efficient and direct reaction of 1-naphthylamine (1) with Vilsmeier-Haack reagent.

An efficient and simple synthesis of α-hydroxyphosphonates via reaction of aldehydes and ketones with dimethylphosphite in the presence of MgCl₂/Et₃N base system is reported. The use of readily available and easy to handle reagent MgCl₂/Et₃N makes this method simple, convenient, and practical.

An easy and efficient method for the aminobromination of β,β-dicyanostyrene derivatives with NBS as the aminobrominating reagent in CH₃CN catalyzed by NaOAc (10 mol%) is developed. The reaction is high efficient in yielding the corresponding aminobrominated products in excellent yields (up to 95%).

A novel flow injection procedure has been developed for the determination of gallic acid based on the enhancement of the chemiluminescences in luminol-AgNO₃-Ag NPs CL system by gallic acid. The enhancement mechanism was proposed for the reinforcing effect of the gallic acid on the CL system. The UV-visible absorption spectra, PL spectra and CL emission spectra were applied to confirm the mechanism.

Vanadium doped nanoporous Ti_0.9Sn_0.1O₂ thin film has been prepared on an alumina substrate by sol-gel method, and humidity sensing properties of it have been investigated and compared with undoped sample.

A new hydrated lithium borate, Li₄[B₈O₁₃(OH)₂]·3H₂O, has the 2D layered structure constructed by [B₈O₁₃(OH)₂]⁴⁻ FBBs. Through designing the thermochemical cycle, the standard molar enthalpy of formation of this borate was determined to be − (7953.8±6.6) kJ·mol⁻¹ by using a heat conduction microcalorimeter.

Fe₃O₄ nanoparticles (NPs) were prepared by the co-precipitation of Fe³⁺ and Fe²⁺ with ammonium hydroxide, and were modified by four different surfactants. The modified Fe₃O₄ NPs were characterized by Fourier transform infrared spectroscopy, X-ray powder diffraction, transmission electron microscopy and vibrating sample magnetometer.

A series of hyperbranched polytriazoles were synthesized with A2+B3 approach. All the polymers were soluble in common organic solvents, and emitted blue light. Although the hyperbranched structure can minimize the tendency for aggregation, the films of polymers emitted yellow and blue light due to the aggregation.

The ssDNA-modified nanosilver probe combined with melamine to release nanosilvers that were aggregated to form bigger clusters, which caused the Raman scattering peak increased linearly at 240 cm⁻¹. Thus, melamine can be determined by this SERS assay.

Novel Mn(II), Co(II), Ni(II), Cu(II), Pd(II) and Ru(III) complexes of Schiff bases derived from the condensation of sulfaguanidine with 3 different aldehyde have been synthesized. The structures of the prepared metal complexes are proposed based on elemental analysis, molar conductance, thermal analysis (TGA, DSC and DTG), magnetic susceptibility measurements and spectroscopic techniques (IR, UV-Vis, and ESR). To gain a better insight into the molecular structure of the metal complexes, geometric optimization has been performed using MM3 force field implemented in Sigress. The antimicrobial activity of the ligands and a number of their metal complexes against gram-positive and gram-negative bacteria has been investigated. The obtained data revealed that the metal complexes are more or less, active than the parent ligand and standard.

An efficient and simple procedure for the synthesis of novel isatin derivatives is described. Michael addition of aniline Schiff bases of isatin or p-toluidine Schiff bases of isatin to fumaric esters affords the Michael adduct compounds in good to high yields in the presence of K₂CO₃ and tetrabutylammonium bromide (TBAB) under solvent-free conditions. Repeating of this reaction about spiro[1,3-dioxolane-2,3′-indol]-2′(1′H)-one, as a Michael donor, in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) gives Michael adducts in remarkable yields under the same conditions.

The TEM image shows that the diameter of the LiV₃O₈ nanorods is about 150 nm. From the enlarged TEM image of an individual nanorod in the above figure, it can be seen that the lattice fringes are perpendicular to the longitudinal direction of the nanorod with a (100) plane interplanar distance. This result further confirms that layers structure exists in the LiV₃O₈ nanorods.

The authors predict that the magnetic moment of the scandium clusters can not be efficiently enhanced with the encapsulation of Fe atom, which is different from previous works with Fe atom doped in B_n, Si_n, and Ge_n clusters.

Some new andrographolide C-glycoside derivatives were synthesized and evaluated as α-glycosidase inhibitors.

Eight novel benzoyl hydrazines containing pyrazole were designed and synthesized. The preliminary results of biological activity assessment indicated that most of title compounds exhibited certain insecticidal activities against Mythimna separata Walker at 200 mg·L⁻¹ but excellent fungicidal activities against six fungus at 50 mg·L⁻¹, which were better than the control.

The highest catalytic performance can be achieved on the 5%ZnO/HZSM-5(650) catalyst with the HZSM-5 support steaming at 650°C, which is a consequence of high dispersion of ZnO and appropriate Br?nsted acidity of the HZSM-5(650) support.

The structure of a pseudorotaxane of cucurbit[6]uril (CB[6]) with guest molecule N,N′-hexamethylenebis(pyrazinyl perchlorate) (BPHP) were studied. Self-assembly of the pseudorotaxane produces infinite one-dimensional and two-dimensional networks with intermolecular hydrogen bonds. ClO₄⁻(H₂O)₂ water clusters serve as bridges to associate these pseudorotaxane and form three-dimensional networked pseudopolyrotaxane.

Xanthan sulfuric acid is an efficient solid acid catalyst for the preparation of 2-aryl benzimidazoles in excellent yields. This method is applicable for the reaction of benzo[c][1,2,5]thiadiazole-4,5-diamine with aldehydes by simple physical grinding at room temperature. The salient features of the present methodology is cheaper process, easy synthesis of stable catalyst and the easy recyclability of catalyst without significant lost of activity.

The comparative investigations on silver(I)-catalyzed synthesis of axially chiral allenes based on propargylamines using density functional theory (DFT) method show that the silver(I) is the most possible to coordinate into the triple bond of propargylamine at anti-position of nitrogen, then the formed silver(I) complex undergoes a hydride transfer to give a vinyl-silver, finally the vinyl-silver goes through an anti-periplanar elimination to give (−)-allene. The hydride transfer with the energy barrier of 44.8 kJ·mol⁻¹ is a rate-limiting step in whole catalytic process. This work provides insight into why this reaction has a very high enantioselectivity.

A new application of silica chloride as an easily available and reusable solid acid catalyst for the synthesis of novel and known benzimidazole derivatives through the condensation of o-phenylenediamines and orthoesters under thermal and solvent-free conditions is described.

The influence of ratio and total molar concentration of combinatorial chiral selectors, pH value, buffer type and its concentration were thoroughly studied in aqueous two-phase systems which were composed of polyethylene glycol and ammonium sulfate containing combinatorial chiral selector: β-cyclodextrin and HP-β-cyclodextrin. This combined chiral selector system shows more stable and better enantioselectivity on separation of phenylalanine enantiomers.

N-(5-Methyl-2-hydroxyphenyl)-(2/3/4/5-substituted)-benzaldimines (I–XIII) were synthesized and characterized. Antimicrobial activities of the compounds were evaluated against six bacteria and C. albicans. The crystal structure of N-(5-methyl-2-hydroxyphenyl)-3,4-dimethoxybenzaldimine (XIII) was determined by X-ray diffraction.

An efficient method for the synthesis of unsymmetrical multi-substituted 1,2,3-triazoles through a direct Pd-NHC-catalyzed C(5)-arylation of 1,4-disubstituted triazoles with a variety of aryl iodides and bromides has been developed.

As the cyclic voltammograms scans continued, a black polymer film was formed on the Pt electrode surface. High quality poly(N-(9-fluorenylmethoxycarbony)-glycine) was first successfully synthesized by electropolymerization. The polymer showed a better solubility. And the resulting polymer as a blue-light-emitting material has the potential applications in photoelectronics area.

An environmentally and economically sustainable synthesis of 2-benzoxazyl ketones and 2-benzothiazyl ketones through FeCl₃·6H₂O catalyzed tandem reactions of alkynyl bromides with 2-amino(thio)phenols in [bmim]BF₄ has been developed. Remarkable advantages of this new synthetic strategy include high efficiency, readily available starting materials, and recyclable catalyst and reaction medium.

Microwave irradiation was used to accelerate the cyclocondensation of isoflavones and 5-amino-1H-imidazole-4-carboxamide in the presence of sodium hydroxide to produce 3,4-diphenyl-imidazo[1,5-a]pyrimidines in good to moderate yields.