Crystal structure of a macrocyclic tetraamine isocyanato zinc(II) complex

The complex, [Zn(L)(NCO)]Cl · 3H₂O (1) (L = 3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,0^1.18,0^7.12]docosane), has been synthesized and structurally characterized. 1 crystallizes in the monoclinic system, space group P2₁/n with a = 10.530(3), b = 9.315(2), c = 27.188(3) Å, = 92.58(1)°, V = 2664.1(9)ų, and Z = 4. The zinc atom is in a distorted squarepyramidal environment with the four nitrogen atoms of the macrocycle and one nitrogen atom of the isocyanate ligand.     

Magnetic fields of 10mT and 120mT change cell shape and structure of F-actins of periodontal ligament cells

Dental magnetic attachments, usually applied locally to oral cavities, produce stray fields (flux leakage) spreading in adjacent tissues. It has been found that human periodontal ligament (PDL) cells change their geometry and the structure of their cytoskeleton F-actins when the cell cultures are exposed to B-field strengths of B = 10mT and 120mT, respectively, which are similar to those generated by dental magnetic attachments. Analytically, after long-time exposures to B-fields for 12h, 36 h and 60 h, respectively, cytoskeleton F-actins are labeled with a fluorescent dye and observed under a laser scanning confocal microscope. The geometrical cell parameters of cell length and cell width and the fluorescence emission of labeled F-actins, respectively, were determined and subjected to an automatic image analysis using a special software. The results on cell shrinkage and filament reorganizations were statistically analyzed by the program ANOVA (P < 0.05). It was found that only long-time (hours) exposure to high fields in the order of 0.1T may produce tissue irritations during long-time medical treatments using open- and closed-field dental magnetic attachments.     

Density functional theory study on the structure and vibrational frequencies of glycylglycine

Eleven possible conformers of glycylglycine have been studied by using the BLYP, B3LYP methods of density functional theory and the HF method at the basis set of 6-311++G**. BLYP (using Becke's and Lee-Yang-Parr's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations have been carried out to study the structure and vibrational spectra of glycylglycine. Glycylglycine crystal structure has been determined by X-ray diffraction analysis. The title compound has been crystallizes in the orthorhombic space group C1, with Z=4. And the unit cell parameters are: a=8.1184(12)A, b=9.5542(14)A, c=7.8192(11)A and V=577.95(15)A(3). Molecular conformation calculations have got 11 possible conformers. In these possible conformers, the most stable one has been selected. The BLYP/6-311++G** and scaled HF/6-311++G** frequencies correspond well with available experimental assignments of the normal vibrational modes. Comparison of the observed fundamental vibrational frequencies of glycylglycine and calculated results by density functional B3LYP and Hartree-Fock (HF) methods indicates that B3LYP is superior to the scaled Hartree-Fock (HF) for molecular vibrational issues.     

Synthesis of new N-arylpyrimidin-2-amine derivatives using a palladium catalyst

New N-aryl-4-(pyridin-3-yl)pyrimidin-2-amine derivatives were synthesized from the corresponding amines, applying optimized Buchwald-Hartwig amination conditions using dichlorobis(triphenylphosphine)Pd(II), xantphos and sodium tertbutoxide in refluxing toluene under a nitrogen atmosphere. The target N-aryl derivatives were obtained in moderate to good yields ranging from 27% to 82%. The procedure described could be widely employed for the preparation of new heterocyclic compounds. The structures of the new compounds were confirmed by FT-NMR, FT-IR and elemental analysis.     

Flow injection spectrofluorimetric determination of carvedilol mediated by micelles

We propose a novel evanescent wave scattering imaging method using an objective-type total internal reflection system to image and track single gold nanoparticles (GNPs) in solution. In this imaging system, only a millimeter-scale hole is employed to efficiently separate GNPs scattering light from the background reflected beam. The detailed experimental realization of the imaging system was discussed, and the effect of the hole size on imaging was investigated. We observed that the hole diameters from 2.5 to 4 mm are suitable to perform the scattering imaging by adjusting the incidence angle. The technology was successfully applied to track single gold nanoparticles in solution and on live cell membrane via the anti-epidermal growth factor receptor antibody. Compared to total internal fluorescence microscopy, the resonance light scattering detection has no photobleaching or blinking inherent to fluorescent dyes and quantum dots. Compared to conventional dark-field microscopy, the evanescent wave illumination can be conveniently applied to study membrane dynamics in living cells. Additionally, the objective-based configuration provides a free space above the coverslip, and allows imaging and concomitant manipulation of live cells in culture by microinjection, patch-clamping, AFM and other techniques.     

Theoretical Study on the Electronic Structures of Small TinNm （n ＋ m = 5, 6） Clusters

45 isomers of TinNm （n ＋ m = 5, 6） clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For five-atom clusters Ti3N2 and Ti2N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for TiaN cluster, the isomer with one nitrogen atom occupying the center of quasi-tetrahedron is the most stable. In the isomers of Ti4N2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the six-membered ring configuration is the most favorable. Most linear structures can form weak-strong bonds alternately with higher energy. As regards to planar structures, the more Ti-N bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.     

Preparation and crystal structures of two 3‐anthracenyl isoxazolyl sulfonamides

Lateral metalation and oxidation of 3‐(9′‐anthryl)‐isoxazoles ( 1 ), using Davis' oxaziridine ( 6 ), produced the desired hydroxylation ( 2 ), along with sulfonamide adduct ( 3 ), and in the case of the use of butyl lithium as base, butyl addition products ( 4 ) and ( 5 ). Structures of isoxazole sulfonamides ( 3a ) and ( 5a ), were obtained as the SR/RS‐diastereomer, however, studies indicate that this is a consequence of the crystallization process. Metalation studies with isoxazole ( 8 ) demonstrate that hydroxylation ( 9 ), can be carried out cleanly, minimizing formation of ( 10 ), using camphorsulfonyloxaziridine ( 7 ) as an electrophile.     

Synthesis of new heterocyclic compounds having 1,2,3‐triazole and isoxazole rings in a single molecule

Five series of new heterocyclic compounds of 1,2,4‐triazole Mannich bases, 1,3,4‐oxadiazole Mannich bases, 1,3,4‐oxadiazolines, 1,2,4‐triazolo[3,4‐b]1,3,4‐thiadiazines and 1,2,4‐triazolo[3,4‐b]1,3,4‐thiadiazoles, in which 1,2,3‐triazolyl and isoxazolyl have been united, were synthesized from the intermediate of 5‐methyl‐3‐(2‐phenyl‐2H‐1,2,3‐triazol‐4‐yl)isoxazole‐4‐carbohydrazide, Their structures were established by spectroscopy.     

Polystyrene‐supported AICI3: A highly active and reusable heterogeneous catalyst for the one‐pot synthesis of dihydropyrimidinones

An environmentally benign Biginelli protocol for the one‐pot synthesis of substituted 3,4‐dihydropyrimidin‐2(1H)‐ones using polystyrene supported aluminium chloride as catalyst has been achieved. This polymeric catalyst is stable and can be easily recovered and reused without obvious change in their efficiency.