• Bulletin of the Korean Chemical Society
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• v.19 no.5
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• pp.549-553
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• 1998

The structure and layer distribution of cadmium arachidate Langmuir-Blodgett film were analyzed by the small angle X-ray reflectivity measurements using synchrotron radiation. Y-to X type transition was ocurred during the 39th passage of deposition of cadmium arachidate. Based on the measurement of the consumed area of the monolayer, it was determined that about 27.5 layer was deposited. Using the synchrotron X-ray, the reflectivity profile of cadmium arachidate LB film over the wide range of grazing angle was obtained. The X-ray reflectivity profile was analyzed using the recursion formula. By fitting the location and dispersion of the subsidiary maxima between the Bragg peaks of the measured reflectivity profile with that of the calculated reflectivity profile, the average thickness and the distribution of layer thickness were evaluated. The genetic algorithm was adopted to the fitting of reflectivity profile to evaluate the optimum value of the number distribution of layer. Based on the morphology measurement with an atomic force microscopy (AFM), the domain structure and mean roughness of LB films were obtained. The mean roughness value calculated based on the number of layer distribution obtained from the measurement by AFM is consistent with that obtained from X-ray reflectivity analysis.

• Journal of the Korean Chemical Society
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• v.63 no.1
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• pp.29-36
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• 2019

A potentially tetradentate Schiff base ligand, 2-((2-((pyridin-2-ylmethylene)amino)ethyl)amino)ethan-1-ol (PMAE), and its cadmium(II) complex, [$Cd(PMAE)I_2$] (1), were prepared and characterized by elemental analysis, FT-IR, Raman, $^1H$ and $^{13}C$ NMR spectroscopies and single-crystal X-ray diffraction. In the crystal structure of 1, the cadmium atom has a slightly distorted square-pyramidal geometry and a $CdN_3I_2$ environment in which the PMAE acts as an $N_3$-donor. In the crystal packing of the complex, the alcohol and amine groups of the coordinated ligands participate in hydrogen bonding with iodide ions and form $R^2{_2}(14)$ and $R^2{_2}(8)$ hydrogen bond motifs, respectively. In addition to the hydrogen bonds, the crystal network is stabilized by ${\pi}-{\pi}$ stacking interactions between pyridine rings. The thermodynamic stability of the isolated ligand and its cadmium complex along with their charge distribution patterns were studied by DFT and NBO analysis.

• Applied Chemistry for Engineering
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• v.26 no.3
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• pp.287-293
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• 2015

This paper discusses quantitative analyses of patents published for cathode active materials for lithium secondary batteries based on layer structure. Numbers of the patents analyzed were 356, 1628, 2915, 439, and 611 for Korea, USA, Japan, Europe, and PCT (WO), respectively. Trends of improved technologies and alternative technologies concerning lithium cobalt, from 1991 to 2012 were examined and the patent shares distribution of each principal countries about lithium secondary battery technologies were also scrutinized. The number of patents for the mixed structure technology and next-generation lithium secondary battery technology increased numerously in 2000. Particularly in 2005, lots of patents were also published and SANYO (34.5%), SONY (17.5%), LG (7%), and SAMSUNG (5.5%) possessed leading patent applicants. Finally, the research focus on cathode active materials for lithium secondary batteries was confirmed by bubble chart distributions for component-by-step process.

• Proceedings of the Korean Society for Bioinformatics Conference
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• 2005.09a
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• pp.215-220
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• 2005

Generally, enzymes in the starch biosynthesis pathway exist in many isoforms, contributing to the difficulties in the dissection of their specific roles in controlling starch properties. In this study, we present an algorithm as an alternative method to classify isoforms of starch biosynthesis enzymes based on their conserved secondary structures. Analysis of the predicted secondary structure of plant soluble starch synthase I (SSI) and soluble starch synthase II (SSII) demonstrates that these two classes of isoform can be reclassified into three subsets, SS-A, SS-B and SS-C, according to the differences in the secondary structure of the protein at C-terminus. SS-A reveals unique structural features that are conserved only in cereal plants, while those of SS-B are found in all plants and SS-C is restricted to barley. These findings enable us to increase the accuracy in the estimation of evolutionary distance between isoforms of starch synthases. Moreover, it facilitates the elucidation of correlations between the functions of each enzyme isoforms and the properties of starches. Our secondary structure analysis tool can be applicable to study the functions of other plant enzyme isoforms of economical importance.

• Bulletin of the Korean Chemical Society
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• v.29 no.5
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• pp.921-927
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• 2008

Discovery of $\alpha$-glucosidase inhibitors has been actively pursued with the aim to develop therapeutics for the treatment of diabetes and the other carbohydrate mediated diseases. As a method for the discovery of new novel inhibitors of $\alpha$-glucosidase, we have addressed the performance of the computer-aided drug design protocol involving the homology modeling of $\alpha$-glucosidase and the structure-based virtual screening with the two docking tools: FlexX and the automated and improved AutoDock implementing the effects of ligand solvation in the scoring function. The homology modeling of $\alpha$-glucosidase from baker’s yeast provides a high-quality 3-D structure enabling the structure-based inhibitor design. Of the two docking programs under consideration, AutoDock is found to be more accurate than FlexX in terms of scoring putative ligands to the extent of 5-fold enhancement of hit rate in database screening when 1% of database coverage is used as a cutoff. A detailed binding mode analysis of the known inhibitors shows that they can be stabilized in the active site of $\alpha$- glucosidase through the simultaneous establishment of the multiple hydrogen bond and hydrophobic interactions. The present study demonstrates the usefulness of the automated AutoDock program with the improved scoring function as a docking tool for virtual screening of new $\alpha$-glucosidase inhibitors as well as for binding mode analysis to elucidate the activities of known inhibitors.

• Bulletin of the Korean Chemical Society
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• v.34 no.3
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• pp.731-734
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• 2013

Reduced tungsten bronze nanoparticles of ternary and quaternary compounds were prepared by adding sodium and cesium to crystal structures of tungsten trioxides ($Na_xCs_{0.33-x}WO_3$, x = 0, 0.11) while maintaining the overall alkali metal fraction at 0.33, in an attempt to control near infrared (NIR) shielding property in the particular wavelength range of 780 to 1200 nm. The structure and composition analysis of the quaternary compound, $Na_{0.11}Cs_{0.22}WO_3$, revealed that 93.1% of the hexagonal phase was formed, suggesting that both alkali metals were mainly inserted in hexagonal channel. The NIR shielding property for $Na_{0.11}Cs_{0.22}WO_3$ was remarkable, as this material demonstrated efficient transmittance of visible light up to 780 nm and enhancement in NIR shielding because of the blue-shifted absorption maximum in comparison to $Cs_{0.33}WO_3$.

• Journal of Electrochemical Science and Technology
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• v.3 no.2
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• pp.80-84
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• 2012

The polyaniline (PANI) electrodes are prepared by chemical synthesis and electrodeposition methods and their supercapacitive properties are characterized and compared by morphology observation, cyclic voltammetry as a function of scan rate, and impedance spectra analysis. In particular, the supercapacitive properties obtained in the range of higher potential scan rates (e.g., over $200mV\;s^{-1}$) are emphasized to be capable of utilizing adequately the high power capability of supercapacitor. As a result, the PANI electrode by the electrodeposition shows superior specific capacitance (max. $474F\;g^{-1}$ at $10mV\;s^{-1}$ and about $390F\;g^{-1}$ at $500mV\;s^{-1}$) than those by the chemical synthesis method. This is mainly due to highly porous structure obtained by the electrodeposition to yield higher specific surface area.

• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1043-1049
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• 2014

Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton $C_4N_6H_8$ (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 $kJ{\cdot}mol^{-1}$; C, 724.02 $kJ{\cdot}mol^{-1}$), high detonation properties (${\rho}$, D and P values of 2.04 $g{\cdot}cm^{-3}$ and 2.21 $g{\cdot}cm^{-3}$, 9.98 $km{\cdot}s^{-1}$ and 10.99 $km{\cdot}s^{-1}$, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.

• Bulletin of the Korean Chemical Society
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• v.33 no.12
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• pp.4015-4022
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• 2012

Manganese(III) 5-(4-carboxyphenyl)-10,15,20-triphenyl porphyrin chloride (Mn(TCPP)Cl) was grafted through amide bond on silica zeolite Y (HY), zeolite beta ($H{\beta}$) and hexagonal mesoporous silica (HMS). XRD, ICP-AES, $N_2$ physisorption, SEM, TEM, FTIR and thermal analysis were employed to analyse these novel heterogeneous materials. These silica supported catalysts were shown to be used for epoxidation and good shape selectivity was observed. The effect of support structure on catalytic performance was also discussed. The catalytic activity remained when the catalysts were recycled five times. The energy changes about epoxidation of alkenes by $NaIO_4$ and $H_2O_2$ were also computationally calculated to explain the different catalytic efficiency.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2643-2646
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• 2009

In this study, a novel phosphorus-containing flame retardant copolymer of spirocyclic pentaerythritol di(phosphate monochloride) and bisphenol S (SPD-BS) was successfully synthesized and used as a flame retardant in diglycidyl ether of bisphenol A (DGEBA) epoxy resins. The chemical structure of the SPD-BS was characterized using FT-IR and $^1H$ NMR spectra. The thermal properties were investigated by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). The effects of SPD-BS and nano-$CaCO_3$ on the flame-retardant properties of DGEBA/SPD-BS systems were evaluated by measurement of the burning rate. As a result, the thermal stabilities of the DGEBA/SPD-BS systems were decreased with increasing SPD-BS content. The flame-retardant properties and char yields of the systems were significantly increased when SPD-BS content increased. The synergism of nano-$CaCO_3$ incorporation on flame retardancy was found for the DGEBA/SPD-BS systems.