Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?

We assessed the applicability and basis set dependency of the B3LYP functional to investigate magnetic interactions of Mn complexes. For the purpose, we constructed a test set consisting of 16 Mn complexes with various oxidation states and structural motifs.The B3LYP results correctly reproduced magnetism and magneto–redox correlation of the standard μ-oxo motifs with superexchange paths, while it does not work for weak magnetic complexes. We also showed that a modest basis set yields results similar to those of triple-zeta plus diffuse-and-polarization functions. This basis set is expected to be a standard basis set for investigating magnetism of manganese complexes.     

Removal of phosphate by aluminum oxide hydroxide

The development and manufacture of an adsorbent to remove phosphate ion for the prevention of eutrophication in lakes are very important. The characteristics of phosphate adsorption onto aluminum oxide hydroxide were investigated to estimate the adsorption isotherms, the rate of adsorption, and the selectivity of adsorption. Phosphate was easily adsorbed onto aluminum oxide hydroxide, because of the hydroxyl groups. The adsorption of phosphate onto aluminum oxide hydroxide was influenced by pH in solution: the amount adsorbed was greatest at pH 4, ranging with pH from 2 to 9. The optimum pH for phosphate removal by aluminum oxide hydroxide is 4. The selectivity of phosphate adsorption onto aluminum oxide hydroxide was evaluated based on the amount of phosphate ion adsorbed onto aluminum oxide hydroxide from several anion complex solutions. It is phosphate that aluminum oxide hydroxide can selectively adsorb. The selectivity of phosphate onto aluminum oxide hydroxide was about 7000 times that of chloride. This result indicated that the hydroxyl groups on aluminum oxide hydroxide have selective adsorptivity for phosphate and could be used for the removal of phosphate from seawater.     

Development of a multi‐scale ocean model by using particle Laplacian method for anisotropic mass transfer

The direct injection of CO₂ into the deep ocean is one of the feasible ways for the mitigation of the global warming, although there is a concern about its environmental impact near the injection point. To minimize its biological impact, it is necessary to make CO₂ disperse as quickly as possible, and it is said that injection with a pipe towed by a moving ship is effective for this purpose. Because the injection ship moves over a spatial scale of O(10²km), a mesoscale model is necessary to analyse the dispersion of CO₂. At the same time, since it is important to investigate high CO₂ concentration near the injection point, a small‐scale model is also required. Therefore, in this study, a numerical model was developed to analyse CO₂ dispersion in the deep ocean by using a fixed mesoscale and a moving small‐scale grid systems, the latter of which is nested and moves in the former along the trajectory of the moving ship. To overcome the artificial diffusion of mass concentration at the interface of the two different grid systems and to keep its spatial accuracy almost the same as that in the small‐scale, a particle Laplacian method was adopted and newly modified for anisotropic diffusion in the ocean. Copyright © 2010 John Wiley & Sons, Ltd.     

Ultrasonic irradiation effect in the quenched benzene

On slow cooling, a precursor phenomenon in supercooled benzene was probed by longitudinal absorption. On quenching, in-situ observation of ultrasonic measurements was carried out at the fixed temperature. Sequence of the transmitted waves was multiple scattered in quenched benzene. The dynamic ultrasound scattering is sensitive to the local strain and dynamic inhomogeneous fluctuations. The quenched benzene shows the maximum value of longitudinal absorption at incubation time, t_inc. Crystal domain growth/coarsening is promoted by the ultrasonic irradiation at t_inc < t. In addition, t_inc depends on the quenching temperature. Ultrasonic irradiation and quenching effects dominate the extraordinal nucleation and growth process of benzene in spite of simple and non-polar molecular liquid.     

Voltammetric studies of antimony ions in soda-lime-silica glass melts up to 1873 K.

The half wave potential of reduction of Sb5+ in 16Na2O x 10CaO x 74SiO2 glass melts was examined by differential pulse voltammetry up to 1873 K. The half wave potential shifted to the positive direction with an increase in temperature. The results indicate that the equilibrium of Sb5+/Sb3+ shifted to negative direction with an increase in temperature. The half wave potential shifted to positive direction (48 mV at 1473 K) when the atmosphere over the melts changed from pure oxygen gas to air, in agreement with the theoretical prediction. The reversibility of Pt:O2 reference electrode is confirmed.     

Water-soluble constituents of dill

From the water-soluble portion of the methanol extract of dill (fruit of Anethum graveolens L.), which has been used as a spice and medicine, thirty-three compounds, including a new monoterpenoid, six new monoterpenoid glycosides, a new aromatic compound glucoside and a new alkyl glucoside were obtained. Their structures were clarified by spectral investigation.     

Effect of crystallite size on the thermal phase change and porous properties of boehmite

The effect of crystallite size on the thermal phase change and porous properties of boehmite was investigated using boehmites with crystallite sizes of 2.9 to 24.4 nm and boehmite gels prepared by precipitation and hydrothermal methods. The dehydroxylation temperature of boehmite increases, its phase transition temperature from gamma- to theta-Al(2)O(3) decreases and the theta- to alpha-Al(2)O(3) transition temperature increases as the crystallite size of the boehmite increases. Boehmite with a crystallite size of approximately 5 nm shows the highest specific surface area and greatest thermal stability. This boehmite contains pores of about 2-3 nm radius, suggested to be responsible for the superior porous properties and thermal stability.     

Palladium-catalyzed multiple arylation of thiophenes

Secondary 2-thiophenecarboxamides efficiently undergo unique triarylation accompanied by formal decarbamoylation under palladium catalysis. 3-Substituted thiophenes, especially having an electron-withdrawing group, can also be triarylated.