• YAKHAK HOEJI
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• v.33 no.2
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• pp.87-100
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• 1989

Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.

• Bulletin of the Korean Chemical Society
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• v.15 no.2
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• pp.126-132
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• 1994

RhCl [P($C_6H_5)_3]_3$ complexes have been incorporated in polysulfone (PS) as a dispersion medium using cosolvent (THF). The interactions between Rh(Ⅰ) complexes and polysulfone polymer molecules are examined by infrared spectroscopy and thermal analysis. The chemical reactivity of Rh in PS films has been investigated by reacting Rh sites with CO, $H_2,\;D_2,\;O_2\;NO,\;C_2H_2\;and\;C_2H_4$ in the temperature range $25-200^{\circ}C$. Various Rh-carbonyl, -hydride and -nitrosyl species formed in PS films are characterized by their infrared spectra. Rh complexes in PS film show interesting catalytic reactivities in the reactions such as hydrogenation of $C_2H_2\;and\;C_2H_4$, oxidation of CO, and reduction of NO by CO or $H_2$ gas under relatively mild conditions.

• Bulletin of the Korean Chemical Society
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• v.2 no.4
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• pp.132-138
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• 1981

Ab initio molecular orbital calculations have been performed in an effort to determine which types of chemical interactions play essential roles for the system, , $H_2O+CH_2SH^+$, and $H_2O+ CH_2S$. The most important contribution to the interaction energy in controlling reaction path is the exchange repulsion energy, EX, which is largely responsible for the shape of the total interaction energy curve. In the ion-molecule reaction, prior protonation of thioformaldehyde or prior deprotonation of water leads to formation of the corresponding ionic adducts ($H_2O+CH_2SH$ and $HOCH_2S^-$), with no barrier to reaction, simulating specific acid and base catalysis, respectively, as in the case of formaldehyde. Otherwise, approach of water to thioformaldehyde gives rise to a completely repulsive interaction.

• Bulletin of the Korean Chemical Society
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• v.11 no.5
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• pp.455-460
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• 1990

2,5-Disubstituted tetrahydrofurans 11-13 were prepared by phenylselenoetherification of 1-alkyl-4-phenyl-(3E)-butenols 8-10 under kinetic conditions. Their stereochemical outcome and reactivity were controlled by solvent, reaction temperature and the alkyl substituent. While the cyclization was stereorandom in dichloromethane, its stereoinduction was moderate to good in propionitrile and good to excellent in diethyl ether. The reaction went to completion in dichloromethane and propionitrile, but it did not in diethyl ether. The results can be rationalized by the degree of reversibility in the formation of episelenonium cation and 1,3-diaxial interactions in the transition state of the formation of tetrahydrofuranonium cation.

• Bulletin of the Korean Chemical Society
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• v.7 no.3
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• pp.183-185
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• 1986

Self-atom polarizability were calculated for 17 polycyclic aromatic hydrocarbons and their metabolites by LCAO-MO method and examined the relation with the carcinogenicity. It has been found that ${\pi}_{1.2.4}$, the sum of self-atom polarizability of 1, 2 and 4 positions forming trans-butadiene frame in a compound, agree quite well with the observed carcinogenic activity, and also, ${\pi}_{1.2.4}$ value increase with the metabolic activiting in agreement with the experimental facts that parent carcinogens activated with metabolism. Accordingly, we suggest that the 1, 2 and 4 positions in the carcinogenic compounds play the most important role in the process of chemical carcinogenesis, and also self-atom polarizability, as one of theoretical reactivity indices, is to be used as a measure of carcinogenic activity.

• Bulletin of the Korean Chemical Society
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• v.8 no.4
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• pp.246-250
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• 1987

The reaction of aryl iodides or bromides with olefins in the presence of 1 mol % of $PdCl_2(PPh_3)_2$ and 3 equiv. of $n-Bu_3N\; at\; 100^{\circ}C$ in carbon monoxide atmosphere gave the corresponding aryl vinyl ketones in good yields with small amount of vinylated 1-aryl olefins. But, when the reaction was proceeded under the 10 atm of carbon monoxide, aryl vinyl ${\alpha}$-diketones and aryl vinyl ketones were obtained in moderate to good yields. The reaction was tolerant of a wide variety of functional groups on either the aryl halides or olefin compounds. Reactivity of aryl halide decrease in the order; aryl iodide > aryl bromide ${\gg}$aryl chloride. In general, the reaction proceeded well and gave good yields of aryl vinyl ketones and aryl vinyl ${\alpha}$-diketones when reactants are substituted with electron withdrawing groups.

• Journal of the Chungcheong Mathematical Society
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• v.35 no.3
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• pp.205-225
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• 2022

In this paper, we derive analytical closed results for the first (a, b)-KA index, the Sombor index, the modified Sombor index, the first reduced (a, b)-KA index, the reduced Sombor index, the reduced modified Sombor index, the second reduced (a, b)-KA index and the mean Sombor index mSO_α for the OTIS biswapped networks by considering basis graphs as path, wheel graph, complete bipartite graph and r-regular graphs. Network theory plays a significant role in electronic and electrical engineering, such as signal processing, networking, communication theory, and so on. A topological index (TI) is a real number associated with graph networks that correlates chemical networks with a variety of physical and chemical properties as well as chemical reactivity. The Optical Transpose Interconnection System (OTIS) network has recently received increased interest due to its potential uses in parallel and distributed systems.

• Journal of Life Science
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• v.5 no.4
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• pp.181-189
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• 1995

Carotenoids liberated from the red carotenoprotein from the skin of ascidian(Halocynthia roretzi)were developed on TLC, and two bands were obtained with different Rfvalues. Their chemical reactivities and spectroscopic properties were studied and elucidated as astaxanthin diester and astaxanthin monoester. After saponification of carotenoid ester, GC analysis was performed. The carotenoid ester contained oleic acid, palmitic acid and palmitoleic acids as 50% of total amount, and had higher content unsaturated fatty acid including eicosapentanoic acid than saturated fatty acid.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2023.11a
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• pp.191-192
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• 2023

This study, evaluated the effect of changes in the chemical composition of cement on the hydration reaction for carbon neutrality. For this purpose, changes in the chemical bound water and heat of hydration between current cement and past cement were compared. As a result, it was found that both the chemically bound water and heat of hydration of currently used cement decreased.

• Journal of the Korean Society of Safety
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• v.33 no.5
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• pp.42-50
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• 2018

The Chemical Controls Act strictly regulates for the chemical companies to establish sufficient space between the liquid chemical tank and dike, but facilities already installed suffer from the space shortage between the tank and dike. Installing leakage preventing plates on the dike is considered as one of the economic solutions that can alleviate the space deficiency. However, there is no technical and reasonable criterion for the safety evaluation of the leakage preventing plate on the dike. In order to address this problem, we provide generalized and verified calculating equations that give maximum height and horizontal distance of leakage trajectories. Through the proposed equations, proper heights of the leakage preventing plates on the dike can be easily determined. In this study, new calculating methods are also developed to determine the impact force of the liquid to the leakage preventing plates. In addition, we performed the reactivity experiments between four corrosive liquid chemicals and two stainless steel materials that are candidate substances for the construction of the leakage preventing plate. The results of this study is expected to be applicable as a guideline in the design of safe dike and its leakage preventing plates.