• Bulletin of the Korean Chemical Society
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• v.33 no.12
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• pp.4161-4164
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• 2012

Density functional MO calculations for the methylsilole anion of $[C_4H_4SiMe]^-$ and methylgermole anion of $[C_4H_4SiMe]^-$ at the B3LYP (full)/6-311+$G^*$ level (GAUSSIAN 94) were carried out and characterized by frequency analysis. The ground state structure for the methylsilole anion and methylgermole anion is that the methyl group is pyramidalized with highly localized structure. The difference between the calculated $C_{\alpha}-C_{\beta}$ and $C_{\beta}-C_{\beta}$ distances are 9.4 and 11.5 pm, respectively. The E-Me vector forms an angle of $67.9^{\circ}$ and $78.2^{\circ}$ with the $C_4E$ plane, respectively. The optimized structures of the saddle point state for the methylsilole anion and methylgermole anion have been also found as a planar with highly delocalized structure. The optimized $C_{\alpha}-C_{\beta}$ and $C_{\beta}-C_{\beta}$ distances are nearly equal for both cases. The methyl group is located in the plane of $C_4E$ ring and the angle between the E-Me vector and the $C_4E$ plane for the methylsilole anion and methylgermole anion is $2.0^{\circ}$ and $2.3^{\circ}$, respectively. The energy difference between the ground state structure and the transition state structure is only 5.1 kcal $mol^{-1}$ for the methylsilole anion. However, the energy difference of the methylgermole anion is 14.9 kcal $mol^{-1}$, which is much higher than that for the corresponding methylsilole monoanion by 9.8 kcal $mol^{-1}$. Based on MO calculations, we suggest that the head-to-tail dimer compound, 4, result from [2+2] cycloaddition of silicon-carbon double bond character in the highly delocalized transition state of 1. However, the inversion barrier for the methylgermole anion is too high to dimerize.

• Applied Microscopy
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• v.40 no.3
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• pp.147-154
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• 2010

The aim of this study is to determine microstructure, chemical composition and crystal structure of hydroxyapatite for mouth teeth using optical microscopy and electron microscopy as well as electron probe micro-analysis (EPMA). Enamel, a protective cover to the teeth, consisted of rods oriented in regular and had relatively higher crystallinity and Ca component. In contrast, dentin showed a sponge-like microstructure with circular holes which were passages of dentinal tubules, and had higher Mg component than the enamel region due to its higher organic content. Hydroxyapatite crystals appeared as large rods in enamel, but as small needles in dentin. Their electron diffraction patterns were different by their crystallinity as well as by the organic content of the matrix.

• Polymer(Korea)
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• v.29 no.5
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• pp.481-485
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• 2005

In this work, the thermal and mechanical properties of vapor grown carbon nanofibers (VGCNFs)-reinforced difunctional epoxy (EP) composites were investigated in the presence of the 0, 0.1, 0.5, 1.0, and $2wt\%$ VGCNFs. The thermal properties of the VGCNFs/EP composites were studied by thermo-mechanical analysis (TMA) and dynamic mechanical analysis (DMA). The mechanical properties of the VGCNFs/EP composites were also examined by universal testing machine (UTM), falling impact test, and the friction and wear tests. From experimental results, the thermal and mechanical properties of the VGCNFs/EP composites were improved with increasing the VGCNFs contents. This was due to the increase of crosslinking structure of the composites, resulting in improving the mechanical interlockings between VGCNFs and epoxy resins in the present composite system.

• Journal of the Korean Electrochemical Society
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• v.3 no.2
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• pp.85-89
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• 2000

For replacing Li metal at Lithium ion Battery(LIB) system, we used carbon powder material which prepared by Pyrolysis of Phenol resin as starting material. It became amorphous carbon by Pyrolysis through it's self condensation by thermal treatment. Amorphous carbon can be doped with Li intercalation and deintercalation because it has wide interlayer. However, it has a problem with structural destroy due to weak carbon-carbon bond. So, we used $ZnCl_2$ as the pore-forming agent. This inorganic salt was used together with the resin serves not only as the pore-forming agent to form open pores, which grow into a three-dimensional network structure in the cured material, but also as the microstructure-controlling agent to form a loose structure doped with bulky dopants. We used SEM in order to find to difference of structure, and can calculate the distance of interlayer by XRD analysis. CV test showed oxidation and reduction.

• Journal of Surface Science and Engineering
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• v.36 no.2
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• pp.168-175
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• 2003

The purpose of solder plating on chip external electrode is to provide a proper solderability to chips on PCB's. The quantitative or qualitative analysis of solderability has been performed by destructive methods, reflow or flow. Evidently, the solderability tends to depend on the grain structure which is varied with additives. Research on the feasibility of employing electrochemical techniques to characterize the solderability of electroplated tin - lead, with respect to the additives, was non destructively performed. The deposit morphology and the polarization behavior of electrolytes containing proprietary additives were evaluated to investigate the soldering degradation. The plated panels from synthetic electrolyte were analyzed according to % Sn, plating thickness, deposit appearance, grain structure, solderability and cyclic voltammetry.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2739-2748
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• 2009

Hologram and three dimensional quantitative structure activity relationship (3D QSAR) studies for a series of anilinobipyridine JNK3 inhibitors were performed using various alignment-based comparative molecular field analysis (COMFA) and comparative molecular similarity indices analysis (CoMSIA). The in vitro JNK3 inhibitory activity exhibited a strong correlation with steric and electrostatic factors of the molecules. Using four different types of alignments, the best model was selected based on the statistical significance of CoMFA ($q_2\;=\;0.728,\;r_2\;=\;0.865$), CoMSIA ($q_2\;=\;0.706,\;r_2\;=\;0.960$) and Hologram QSAR (HQSAR: $q_2\;=\;0.838,\;r_2\;=\;0.935$). The graphical analysis of produced CoMFA and CoMSIA contour maps in the active site indicated that steric and electrostatic interactions with key residues are crucial for potency and selectivity of JNK3 inhibitors. The HQSAR analysis showed a similar qualitative conclusion. We believe these findings could be utilized for further development of more potent and selective JNK3 inhibitors.

• Environmental Analysis Health and Toxicology
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• v.16 no.3
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• pp.139-142
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• 2001

Acetanilide is a High Production Volume Chemical, which is produced about 2,300 tons/year in Korea as of 1998 survey. Most is used as an intermediate for synthesis of pharmaceuticals and dyes, and the chemical is one of seven chemicals of which human and environmental risk are being assessed by National Institute of Environmental Research under the frame of OECD SIDS program. The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) is used to estimates the rate constant for the atmospheric, gas－phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It is also used to estimates the rate constant for the gas－phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half－lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone. AOPWIN requires only a chemical structure to make these predictions. Structures are entered into AOPWIN by SMILES (Simplified Molecular Input Line Entry System) notations. In this study, one of environmental fate/distribution of the chemical elements, photodegradation of acetanilide was estimated using AOPWIN model based on SMILES notation and chemical name data.

• Bulletin of the Korean Chemical Society
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• v.31 no.12
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• pp.3668-3674
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• 2010

Mesoporous SBA-15 was synthesized using tetraethylorthosilicate (TEOS) as the silica source and Pluronic (P123) as the structure-directing agent. The defective Si-OH groups present in SBA-15 were successively grafted with 3-chloropropyltrimethoxysilane (CPTMS) followed by tris-(2-aminoethyl) amine (TAEA) and/or tetraethylenepentamine (TEPA) for effective immobilization of silver nanoparticles. Grafting of TAEA and/or TEPA amine and immobilization of silver nanoparticles inside the channels of SBA-15 was verified by XRD, TEM, IR and BET techniques. The silver nanoparticles immobilized on TAEA and /or TEPA grafted SBA-15 was subjected for electrocatalytic reduction of hydrogen peroxide ($H_2O_2$). The TEPA stabilized silver nanoparticles show higher efficiency for reduction of $H_2O_2$ than that of TAEA, due to higher number of secondary amine groups present in TEPA. The amperometric analysis indicated that both the Ag/SBA-15/TAEA and Ag/SBA-15/TEPA modified electrodes required lower over-potential and hence possess high sensitivity towards the detection of $H_2O_2$. The reduction peak currents were linearly related to hydrogen peroxide concentration in the range between $3{\times}10^{-4}\;M$ and $2.5{\times}10^{-3}\;M$ with correlation coefficient of 0.997 and detection limit was $3{\times}10^{-4}\;M$.

• Elastomers and Composites
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• v.58 no.3
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• pp.136-141
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• 2023

Polyacrylic rubber (ACM) is well known for its excellent heat resistance and chemical stability. Additionally, its performance can be readily manipulated by modifying its functional groups, rendering it highly attractive to various industries. However, extreme climate changes have necessitated an expansion of the operating temperature range and lifespan of ACM products. This requires the optimization of both the compounding process and functional-group design. Hence, we investigated the relationship between the cross-linking system and mechanical properties of an ACM with a carboxylic cure site. The crosslink density is determined by chemical kinetics according to the structure of additives, such as diamine crosslinkers and guanidine accelerators. This interaction enables the manipulation of the scotch time and mechanical properties of the compound. This fundamental study on the correlation analysis between cross-linking systems, physical properties, and storage stability can provide a foundation for material research aimed at satisfying the increasingly demanding service conditions of rubber products.

• Applied Chemistry for Engineering
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• v.26 no.3
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• pp.294-305
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• 2015

We have quantitatively analyzed 1,294 effective patents on "Quantitative Analysis of Patents Concerning Cathode Active Materials for Lithium-Ion Secondary Batteries Based on Layer Structure" from Korea, USA, Japan, Europe and PCT (WO). The importance of technological and patent values of the aforesaid patents were evaluated by the factors shown in Table 1, and 104 major and 20 core patents were selected in compliance with the evaluation from the patents. The technological flow chart over time regarding the selected major and core patents was prepared, and the applying time and development process of patents, as well as the position of core patents were established on the time scale investigated. Finally, the differentiation plans and patent avoidance strategies for the next technology development, in comparison with the technologies of patents already applied and registered, were suggested.