• Journal of the Korean Chemical Society
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• v.8 no.4
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• pp.183-187
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• 1964

The excess molar surface entropies of each surface layers are calculated applying the modified significant structure theory of liquid. The calculated excess molar surface entropy for the first top surface layer is slightly greater than the entropy of surface formation of ideal molecules,$^5$ the latter is equal to Rln2. The excess entropy for the second surface layer is small and that for the third layer is negligible at low temperatures. The surface tensions of argon, nitrogen, methane, benzene and halogens are calculated applying the modified significant structure theory of liquid.

• Journal of the Korean Chemical Society
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• v.10 no.1
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• pp.1-3
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• 1966

The organic yields (i.e. fraction of nuclear events resulting in organic compound formation) of the radioative neutron capture reactions of halogens in purified bromobenzene have been determined varying extraction time, at $100^{\circ}C$ for thermal effect, varying irradiation time, varying neutron flux and with additional U. V. irradiation. Among the important results are; (1) The organic yields show no remarkable fluctuations with time following neutron irradiation; (2) The organic yields show no change with thermal energy; (3) The organic yields of degassed samples are same in different length of irradiation time whereas the yields of the samples in open air appear to increase with increasing time of irradiation (4) The organic yields increase remarkably with increased neutron flux; (5) The organic yields show a sharp increase by additional U. V. irradiation after neutron irradiation.

• Journal of the Korean Chemical Society
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• v.9 no.2
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• pp.78-80
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• 1965

The organic yields(i.e., fraction of nuclear events resulting in organic compound formation) of the radioactive neutron capture reactions of the halogens in purified aromatic halides have been determined in the liquid and solid state, in the presence of scavenger, elemental halogen for thermal atoms, and in the presence of oxygen. Among the important results are; (1) organic yields of the halides are due in part to hot processes and in part to thermal processes; (2) temperature (from liquid state to solid state); (3) the organic yield of chlorobenzene is the same in the solid phase as in the liquid phase whereas the yields of the bromo-and iodobenzene are higher in the solid.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.77-88
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• 2013

The computational study on the fluoride ion binding with bis(bora)calix[4]arene has been performed using density functional theory and ONIOM model. The computed structure and fluorescent behavior of bis(bora)calix[4]arene was corresponded to experiment value. The binding energy for fluoride anion is computed to be 28.05kJ/mol in the chloroform solution. We also predicted that this sensing mechanism is only valid for fluoride ion in halogens. By analyzing molecular orbitals, binding with fluoride ion reduces energy differences between HOMO and LUMO, which leads to fluorescent sensing.

• Bulletin of the Korean Chemical Society
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• v.16 no.6
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• pp.528-533
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• 1995

Metallic iridium and rhodium powders prepared from the reactions of [M(COD)(PhCN)2]ClO4 (M=Ir(1), Rh(2); COD=1,5-cyclooctadiene) with hydrogen at room temperature in methylene chloride show catalytic activities for hydrogenation of arenes at room temperature under atmospheric pressure of hydrogen. Most substituents (CH3, COOH, NO2, CH2OH, CHO, OPh, OCH3, C=C, halogens and CH2Cl) on aromatic ring suppress the rate of the hydrogenation of the aromatic ring while the aromatic ring hydrogenation of phenol and 1,4-dihydroxobenzene is faster than that of benzene over these metallic powders. Hydrogenation of benzoic acid occurs only at the aromatic ring leaving the COOH group intact over iridium metal powders while benzoic acid is not hydrogenated at all over rhodium metal powders. Carbonyl, nitro, acetylenic and olefinic groups on an aromatic ring are hydrogenated prior to the aromatic ring hydrogenation. Hydrogenolysis of OH groups of phenol, benzyl alcohol and 1,4-dihydroxobenzene, and hydrodehalogenation of halobenzenes, benzyl halides and cinnamyl chloride also occur along with the hydrogenation of aromatic ring.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2215-2218
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• 2010

The series of alkali metal perhalogenates, $MXO_4$ (M=Li, Na, K and X=F, Cl, Br, I) were theoretically studied with the help of MP2 methods. Bidentate as well as tridentate structures were found to be stable minima. The bidentate structures are becoming preferred as the size of halogen increases and as the size of metal decreases. Geometrically, the M-O and M-X distances of both bidentate and tridentate structures, increase with the size of metal. Generally, the M-$O_1$ distances of tridentate forms are longer than the corresponding distances of bidentate forms, while the M-X distances of tridentate forms show the opposite trend. Similarly, the X-O bonds increase with the size of halogens except $MXO_4$ pairs, where the X-O bonds are unusually long due to the enhanced oxygen-oxygen repulsions. In short, the relative energetics as well as the geometrical parameters are found to be strongly dependent on halogen and metal elements.

• Bulletin of the Korean Chemical Society
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• v.29 no.1
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• pp.51-56
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• 2008

The regioselective ring opening of epoxides using elemental iodine and bromine in the presence of methimazole (MMI, a anti-thyroid drug) and its metabolite methimazole-disulfide as new catalysts are studied. MMI easily converted in vitro to MMI-disulfide without any double activation presented in vivo. FT-Raman and UV spectroscopies are used to study the interaction of iodine with these catalysts. The results indicate that both catalysts are efficient in polyiodide formation, but MMI-disulfide can catalyze this reaction in higher yield and regioselectivity. The complex [(MMI-disulfide)I]+.I3- is considered to be formed initially which could be bulkier by addition of excess of iodine in the course of the reaction. These bulky nucleophiles have a fundamental role in the high regioselectivity by attacking the less sterically hindered epoxide carbon. In this study we suggest that MMI is readily converted to MMI-disulfide by interaction with iodine or activated iodine in thyroid gland, and this process is responsible for high anti-thyroid activity of MMI.

• Journal of the Korean Chemical Society
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• v.10 no.1
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• pp.46-49
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• 1966

The systems of bromobenzene with chlorine and iodine monobromide in carbon tetrachloride have been investigated at $25^{\circ}$ by means of ultraviolet spectrophotometric measurements. The results indicate the formation of one to one molecular complexes, $C_6H_5Br{\cdot}Cl_2$ and $C_6H_5Br{\cdot}IBr$, in solution. The equilibrium constants obtained at $25^{\circ}$ for the formation of these two complexes are 0.0485 and $0.183l{\cdot}mole^{-1}$, respectively. Comparison of these results with those reported in the literature on other complexes of similar type shows that the relative stabilities of the complexes decrease in the following orders: $ICl>IBr>I_2>Br_2>Cl_2$Benzene > bromobenzene > chlorobenzene.

• Journal of the Korean Chemical Society
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• v.11 no.3
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• pp.89-93
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• 1967

The interactions of fluorobenzene with iodine monochloride, iodine monobromide, bromine and chlorine in carbon tetrachloride solution have been examined through ultraviolet spectrophotometric measurements. The results indicate the formation of one to one molecular complexes, $C_6H_5F{\cdot}ICl$, $C_6H_5F{\cdot}IBr$, $C_6H_5F{\cdot}Br_2$, and $C_6H_5F{\cdot}Cl_2$ in solution. The equilibrium constants obtained at room temperature for the formation of these four complexes are 0.161, 0.072, 0.045 and 0.035 l $mole^{-1}$, respectively. Comparison of these results with those reported in the literature on other complexes of similar type reveals that the relative stabilities of these complexes decrease in the following orders: ICl>IBr>$I_2$>$Br_2$>$Cl_2$ $C_6H_6$>$C_6H_5Br$>$C_6H_5Cl$>$C_6H_5F$

• Journal of the Korean Chemical Society
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• v.11 no.3
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• pp.94-99
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• 1967

The interactions of iodobenzene with iodine, iodine monobromide, iodine monochloride and chlorine in carbon tetrachloride solution have been investigated by means of ultraviolet spectrophotometric measurements. The results reveal the formation of one to one molecular complexes, $C_6H_5I{\cdot}I_2$, $C_6H_5I{\cdot}IBr$, $C_6H_5I{\cdot}ICl$, and $C_6H_5I{\cdot}Cl_2$, in solution. The equilibrium constants obtained at room temperature (about $21^{\circ}C$) for the formation of these four complexes are 0.23, 0.73, 1.2 and 0.070 l $mole^{-1}$, respectively. Comparison of these results with those reported in the literature on other complexes of similar type indicates that the relative stabilities of these complexes decrease in the following orders: ICl>IBr>$I_2$>$Br_2$>$Cl_2$ $C_6H_5I$>$C_6H_6$>$C_6H_5Br$>$C_6H_5Cl$>$C_6H_5F$.