• Applied Biological Chemistry
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• v.25 no.4
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• pp.224-231
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• 1982

${\alpha}-Tocopherol$ was found to be a fluorescent probe in determination of the phasetransition temperature of liposome. Since this was a discovery of a new aspect of ${\alpha}-tocopherol$ as an important biochemical molecule, its molecular spectroscopic characterization was carried out in order to obtain some informations on its spectral and, structural properties in various media, anticipating that the compound may entertain a wide applications in biochemical systems as a spectroscopic probe. Two species of α${\alpha}-tocopherol$, monomer and dimer, were found to exist in organic media, especially in solvents of nonhydrogen bonding ability. Monomer with maximum UV-absorption around $(291{\sim}294nm)$ is highly fluorescent, while dimer which is formed by intermolecular hydrogen bonds and absorbes with spectral peak at 298nm is nonfluorescent. ${\alpha}-tocopherol$ incorporated to liposome exhibits emission property quite different from that in various organic media showing broad and red-shifted fluorescence excitation and emission spectra. This spectral abnormality is to be interpreted to arise from chromanolate-type ion, H-dissociated ${\alpha}-tocopherol$.

• Journal of Environmental Science International
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• v.6 no.1
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• pp.75-88
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• 1997

The rates of photodegradation, reactivities, and mechanisms of photooxidation for the aqueous solution containing with halogen derivatives of aliphatic hydrocarbons have been discussed with respect to the kinds of photocatalysts, concentration of photocatalytlc suspensions, strength of radiant power, time of illumination, changes of pH of substrate solution, wavelength of radiation, and pressure of oxygen gas saturated In the solution. These aqueous solutions suspended with 0.5 $gL^{-1}$ $TiO_2$ powder have been photodecomposed in the range of 100 and 93.8% per 1 hour if it is illuminated with wavelength (λ $\geq$ 300nm) produced from Xe-lamp(450W). The photocatalytic abilities have been increased In the order of $Fe_2O_3$ < CdS < $CeO_2$ < Y_2O_3$ <$TiO_2$, and rates of photodegradation for the solution have maldmum values in the condition of pH 6 ~ 8 and 3 psi-$O_2$ gL^{-1}$. These rates for the Photoolddation Per 1 hour were dependent on the size of molecular weight and chemical bonding for organic halogen compounds and the rates of photodegadation were increased in the order of $C_2H_5Br$ < CH_2Br_2$ < C_5H_11Cl C_2H_4Cl_2$ < tracts-$C_2H_2Cl_2$ < cis-C_2H_2Cl_2$ The T_{1/2}$ and t99% for these solutions were 5~21 and 40~90 minutes. respectively, and these values were coincided with Initial reaction kinetics(ro). It was found that reaction of photodegradation has the pseudo first-order kinetics controlled by the amount of $h^+_{VB}$ diffused from a surface of photocatalysts.

• Journal of the Korean Chemical Society
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• v.21 no.4
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• pp.246-255
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• 1977

The adsorption of methylmethacylate on layer silicates containing various interlayer cations has been studied by means of infrared spectroscopy and X-Ray. Several characteristic carbonyl bands of adsorbed methylmethacrylate appeared differently at the region of 1723∼1547$cm^{-1}$depending on the species of cation and the dehydration temperature. The carbonyl stretching band shifted about 190$cm^{-1}$ to lower frequencies has been observed only for polyvalent cations, which has been attributed to $>C=O{\cdot}{\cdot}{\cdot}M^{n+}$ complex formation. The band appeared at 1703∼1640$cm^{-1}$ is responsible for hydrogen bonding between carbonyl oxygen and cationic water or cationic hydroxyl group, and the degree of shift indicates good correlation with the polarizing power of the interlayer cations. However, the band appeared at 1723$cm^{-1}$ has not been correlated with the species of cation but assigned to the carbonyl stretching which reacted with the surface hydroxyl group. On the basis of interlamellar spacing, it is suggested that the molecular plane of MMA molecule is parallel to silicate layers.

• Journal of the Korean Chemical Society
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• v.34 no.4
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• pp.377-383
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• 1990

Three kinds of hydrogel membranes were prepared by the copolymerization of 2-hydroxyethylmethacrylate (HEMA) with acrylamide, N, N-dimethylamide and methylmethacrylate in the presence of solvent and crosslinker respectively. The equilibrium water content, relative permeability and partition coefficient of the membranes for alcohol solutes were measured. It has been found that the permeation of organic solute occurs through the water-filled regions in the hydrogel membrane, and that the gpermeability coefficient of organic solute depends on the molecular size. But the permeability of organic solute was controlled by the interaction of solute-membrane at the low water content. By the partition data, it has been shown that the partition of solute is only controlled by hydrophobic interaction between solute and membrane. The diffusion coefficient data were interpreted on the basis of water-solute interaction. It has been found that the diffusion of organic solute is determined by the free volume of water in the membrane, and that hardly depends on polarity-polarizability and hydrogen bonding ability between water and solute.

• Journal of the Korean Chemical Society
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• v.59 no.6
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• pp.508-519
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• 2015

In this study, the pre-service chemistry teachers’ understanding of potential energy curve was investigated. The subjects were 24 junior students and 26 senior students studying chemistry education in a college of education. A concept questionnaire consisted of thought experiments with different initial conditions was developed to survey the pre-service teachers’ conceptions of potential energy curve. The survey results showed that the pre-service chemistry teachers had difficulties to accept the negative values for potential energy and total energy. And they knew the mechanical energy conservation but they could not apply it properly to the thought experiment situations given in the questionnaire. Also they had the knowledge about the direction of force exerted between the two balls, but many of them believed that the balls would stop moving at the bottom of potential energy curve well. In addition, it was discovered that few pre-service teachers could relate the thought experiments to the chemical bonding, the liquefaction of gas, and the molecular vibration.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3495-3501
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• 2014

A novel crystal, the mono-protonated metformin acetate (1), was obtained and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. It was found that one of the imino group in the metformin cation was protonated along with the proton transfer from the secondary amino group to the other imino group. Its crystal structure was then compared with the previously reported diprotonated metformin oxalate (2). The difference between them is that the mono-protonated metformin cations can be linked by hydrogen bonding to form dimers while the diprotonated metformin cations cannot. Both of them are stabilized by intermolecular hydrogen bonds to assemble a 3-D supermolecular structure. The four potential tautomer of the mono-protonated metformin cation (tautomers 1a, 1b, 1c and 1d) were optimized and their single point energies were calculated by Density Functional Theory (DFT) B3LYP method based on the Polarized Continuum Model (PCM) in water, which shows that the most likely existed tautomer in human cells is the same in the crystal structure. Based on the optimized structure, their Wiberg bond orders, Natural Population Analysis (NPA) atomic charges, molecular electrostatic potential (MEP) maps were calculated to analyze their electronic structures, which were then compared with the corresponding values of the diprotonated metformin cation (cation 2) and the neutral metformin (compound 3). Finally, the possible tautomeric mechanism of the mono-protonated metformin cation was discussed based on the observed phenomena.

• Journal of the Korean Chemical Society
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• v.51 no.1
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• pp.7-13
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• 2007

The oxazole plays an important role in the binding of lexitropsin to the guanine-cytosine base pair from minor groove of DNA. The geometry optimization is performed with DFT calculations for the two possible conformations of the protonated oxazole. The proton affinities are calculated at B3LYP level of theory with 6-31G* basis set for the optimized geometry. It is found that the proton affinites of the conformations in which the oxazole nitrogen is the protonation center are greater than that of the conformations in which the oxazole oxygen is the protonation center. This result is in good agreement with molecular electrostatic potential (MEP) contour map. The proton affinities are also studied for various substituted oxazoles with the electron-donating and -withdrawing groups to estimate substitutent effect on the proton affinity at the hydrogen bonding site of the oxazoles. it is shown that the electron-donating substituents increase the proton affinity of oxazole, while the electron-withdrawing substituents decrease it.

• Journal of the Korean Chemical Society
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• v.33 no.6
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• pp.571-576
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• 1989

The relativistically parameterized Extended Huckel (REX) calculations are carried out for $[M(NH_3)_5Cl]^{2+}$ (M = Cr, Co, Ru, Rh, Os, Ir). The calculated orbital and overlap populations agree with experimental data. The REX calculations on the electronic structure have been also compared with nonrelativistic EHT results. A ${\phi}$-bonding in M-Cl bond is founded to be more important for the $d^3$, $d^5$complexes than the $d^6$ system.

• The Korean Journal of Pesticide Science
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• v.9 no.3
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• pp.191-198
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• 2005

Hippuryl-L-histidyl-L-leucine (Hip-L-His-L-Leu, HHL) is the known substrate of ACE, which used often in inhibition kinetic study to design new inhibitor. Here we use HHL molecule as a template to predict pharmacophore which can interact with residues in active site of AnCE, new potential insecticide target protein. To explain physicochemical properties related to molecular geometry and conformational change in reaction field as well as electron density of atoms associated to pharmacophores, geometry optimization, NMR chemical shifts and natural population analysis were performed by ab initio and DFT method. Calculated NMR chemical shifts showed good agreement with the experimental ones and obtained electron densities were used for analyzing pharmacophores of corresponding atoms. Finally, we could extract aye pharmacophores related to hydrophobic aliphatic and aromatic site, hydrogen bonding donor and acceptor site and Zn binding site from the HHL molecule.

• Proceedings of the Korean Vacuum Society Conference
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• 1998.02a
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• pp.132-132
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• 1998

Ion bombardment in the keV range is known to induce drastic chemical modifications in organic and inoranic molecular comppounds. A degrading effects in orgainc materials such as the release of ppolymer compponents and the chemistry of the iradiation pprocess have been observed. The work to be described was carried out in order to understand the irradiation effect better. The sampple(ppolyimide : Kappton ) Were irradiated by Ar+, Ne+, H+ ions and electrons (3 keV) to fluence ranging from ~1$\times$1015 to ~1$\times$1017 ions/$cm^2$ at room tempperature. The impplant was usually rastered over an area of a few $cm^2$ . These ion impplantation were carried out in an electron sppectrometer ESCA 5700 (ppHI Ltd) at a residual gas ppressure of ~5$\times$10-10 Torr. X-ray pphotoelectron sppectroscoppy(XppS) measurements were made using a monochromatized Al Kａ(1486.6 eV) excitation source. The pphotoemitted electrons were detected by hemisppherical analyser with a ppass energy of 23.5 eV. Core-level binding energies were referenced to the Fermi level. To avoid the charging effect it was used the neutralizer. We studied the irradiation effects on ppolyimide with Ar+, Ne+, He+ ions and electrons by XppS which 추 pprovide detailed information concerning the bonding-induced changes.