• Journal of Integrative Natural Science
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• v.6 no.4
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• pp.211-214
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• 2013

In this study, in order to investigate how consecutive treatments of glass surface with HF acid and water vapor/Ar plasma affect the quality of 3-aminopropyltriethoxysilane self-assembled monolayer (APS-SAM), poly(3,4-ethylenedioxythiophene) (PEDOT) thin films were vapor phase-polymerized immediately after spin coating of FeCl3 and poly-urethane diol-mixed oxidant solution on the monolayer surfaces prepared at various treatment conditions. For the film characterization, various poweful tools were used, e.g., FE-SEM, an optical microscope, four point probe, and a contact angle analyzer. The characterization revealed that HF treatment is not desirable for the synthesis of a high quality PEDOT thin film via vapor phase polymerization method. Rather, sole treatment with plasma noticeably improved the quality of APS-SAM on glass surface. As a result, a highly dense and smooth PEDOT thin film was grown on uniform oxidant film-coated APS monolayer surface.

• Analytical Science and Technology
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• v.29 no.5
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• pp.219-224
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• 2016

불산 중 극미량 음이온의 고상추출과 이온크로마토그래프를 이용한 고감도 분석법이 개발되었다. 불산 중 불소이온이 고상에 의해 제거하였고 이어서 음이온 (F⁻, CH₃COO⁻, Cl⁻, Br⁻, NO₃⁻, PO₄³⁻, SO₄²⁻)들이 이온크로마토그래프를 이용하여 연속적으로 분리하였다. 고상 추출법에 영향을 주는 각 인자들 (흡착제의 선택, 시료의 부피 및 pH, 용출 용액과 용출용액의 부피)을 결정하였으며 그 결과 흡착제로서 Oasis WAX 컬럼이 가장 우수하였고 1.0 mL의 시료부피, 용출용액으로 50 mM 초산암모늄염 5 mL가 분리능에서 가장 우수하였다. 개발한 방법에 의한 음이온 (Cl⁻, Br⁻, NO₃⁻, PO₄³⁻, SO₄²⁻)들의 방법검출한계는 25 % 불산용액 (w/w) 중에 0.04~0.30 µg/L의 범위를 보였고 정밀도는 20.0와 40.0 µg/L의 농도에서 5 % 이내를 보였다. 한 제조회사에 의한 25 % 불산 중 음이온의 4.2에서 47.5 µg/L의 범위로 모두 검출되었다. 이 방법은 시험절차가 간단하고, 재현성 및 감도가 좋아서 반도체회사에서 불산 중 음이온 불순물을 정도 관리하는데 매우 유용한 방법이 될 것으로 판단된다.

• Bulletin of the Korean Chemical Society
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• v.27 no.5
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• pp.759-761
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• 2006

The compound B(C6F5)3 and its variations have been widely employed as alkyl carbanion abstracting reagents to produce metallocene cations for olefin polymerization.1-3 Weakly coordinating anions containing boron can greatly improve the activity of metallocene catalysts used in industrial olefin polymerization4 and thus group IV and V metallocene complexes of the organohydroborate anions have been intensively investigated.5 Recently, many organohydroborate metallocene complexes have been reported by Shore and co-workers.6-8 A common structural feature of those complexes is the three-center two electron M-H-B bond, like that observed in transition metal tetrahydroborate complexes but the reactivity and fluxional behavior of organohydroborate complexes are unlike those of the tetrahydroborate analogues.6 Although many of those metallocenes have been synthesized, few complexes could be used in the olefin polymerization and then this laboratory has been involved in the chemistry of the cyclic organohydroborate anions, and their group IV metallocene derivatives for the catalyst.9 Described here is recent work that led to the preparation of a novel cyclic organohydroborate hafnocene complex (h5-C5H5)2Hf ？(μ-H)2BC8H14 ,Cl. The hafnocene complex contains the three-center two electron bond Hf-H-B10 in which the hydride abstraction for olefin polymerization may occur.

• Macromolecular Research
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• v.8 no.5
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• pp.238-242
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• 2000

The new trisiloxane-bridged heterometallic dinuclear metallocenes, hexamethyltrisiloxanediyl(cyclopentadienyltitanium trichloride) (cyclopentadienylindenyl zirconium dichloride) , $C_3ITi-Cp(CH_3)_2Si-O-Si(CH_3)_2-O-Si(CH_3)_2-Cp-ZrIndCI_2$ (1) and hexamethyltrisiloxanediyl (cyclopentadienylindenylhafnium dichloride) (cyclopentadienylindenyl zirconium dichloride), $C_2IndHf-Cp(CH_3)_2Si-O-Si(CH_3)_2-Cp-ZrIndCl_2$ 2) connecting two dissimilar metallocenes were synthesized and used for ethylene polymerization in the presence of modified methylaluminoxane (MMAO) cocatalyst. The catalytic activity of heterometallic dinuclear metallocenes, 1 and 2 was lower than that of corresponding mononuclear metal-locene as well as two physically mixed catalysts, $CpTiCl_2/Cp_2ZrCl_2 and Cp_2HfCl_2/Cp_2ZrCl_2$. On the tither hand, MWD of PE obtained with 1 and 2 was remarkably broader ($M_w/M_n$) became up to 9.4) than those of PEs prepared with the corresponding mononuclear metallocenes and mixed catalysts. With analysis by GPC and CFC, it was found that PE produced by the heterometallic dinuclear metallocenes exhibited the definite bimodal GPC curves that should cause the broadening of MWD.

• Advances in Traditional Medicine
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• v.8 no.4
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• pp.354-364
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• 2008

The present study was carried out to investigate the antihypertensive effect of a folklore herbal formulation (HF) (300mg/kg/day; p.o.) in deoxycorticosterone acetate (DOCA)-salt induced and fructose induced hypertensive rats. In DOCA model, DOCA (15 mg/kg, s.c., twice a week) was administered to unilateral nephrectomized rats for 4 weeks. In fructose model, drinking water was replaced with 10% fructose solution for 6 weeks to induce hypertension. Systolic blood pressure (BP) was measured once every week during the treatment schedule. After completion of treatment schedule, BP and vascular reactivity to various agonists like Noradrenaline, Adrenaline, Phenylephrine and Serotonin (5-hydroxytrptamine; 5-HT) were recorded in rats of both models. A cumulative concentration response curve of 5-HT was carried out in isolated rat fundus strip of the DOCA-salt induced and fructose induced hypertensive rats. The results tend to suggest that HF possesses antihypertensive activity.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.392-399
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• 2011

Two conformations of benzoic acid derivatives ($NH_2$, OH, H, F, Cl, CN, NO, $NO_2$) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O-H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

• Bulletin of the Korean Chemical Society
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• v.31 no.6
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• pp.1601-1608
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• 2010

A scandium(III) porphyrin-based fluoride-selective potentiometric sensor and its application in the analysis of hydrofluoric acid is described. Scandium(III) octaethylporphyrin, an ionophore recently developed for the optical fluoride sensor, was employed as a host molecule for the selective binding with fluoride in the plasticized PVC membrane. Nernstian response for $F^-$ between $10^{-4.6}$ to $10^{-1}$ M was observed at a glycine-phosphate buffer (pH 3.0). The selectivity pattern was observed as $F^-$, salicylate $\gg$ $SCN^-$ > $Cl^-$, $Br^-$, $NO_3{^-}$, $ClO_4{^-}$, which is consistent with the binding constant data measured in the plasticized PVC membrane based on a sandwich membrane method. This highly selective and reversible fluoride-sensitive electrode was employed for the analysis of hydrofluoric acid (HF). A disposable differential-type HF sensor was fabricated on the screen-printed electrode and demonstrated its ability to detect the neutral HF in the acidic solution.

• Bulletin of the Korean Chemical Society
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• v.27 no.9
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• pp.1405-1417
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• 2006

The geometrical structures, potential energy surfaces, and energetics for the ligand exchange reactions of tetracoordinated platinum $(PtY_2L_2\;:\;Y,\;L=Cl^-,\;OH^-,\;OH_2,\;NH_3)$ complexes in the ligand-solvent interaction systems were investigated using the ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The potential energy surfaces for the ligand exchange reactions used for the conversions of $(PtCl_4\;+\;H_2O)^{^\ast_\ast}\;to\;[PtCl_3(H_2O)\;+\;Cl^-]$ and $[Pt(NH_3)_2Cl_2\;+\;H_2O]$$[Pt(NH_3)_2Cl_2\;+\;H_2O]$ to $[Pt(NH_3)_2Cl(H_2O)\;+\;Cl^-] $ were investigated in detail. For these two exchange reactions, the transition states $([PtY_2L_2{\cdot}{\cdot}{\cdot}L^\prime])^{^\ast_\ast} $ correspond to complexes such as $(PtCl_4{\cdot}{\cdot}{\cdot}H_2O)^{^\ast_\ast}$ and $[Pt(NH_3)_2Cl_2{\cdot}{\cdot}{\cdot}H_2O]^{^\ast_\ast}$, respectively. In the transition state, $([PtCl_4{\cdot}{\cdot}{\cdot}H_2O]^{^\ast_\ast}$ and $[Pt(NH_3)_2Cl_2{\cdot}{\cdot}{\cdot}H_2O]]^{^\ast_\ast})$ have a kind of 6-membered $(Pt-Cl{\cdot}{\cdot}{\cdot}HOH{\cdot}{\cdot}{\cdot}Cl)$ and $(Pt-OH{\cdot}{\cdot}{\cdot}Cl{\cdot}{\cdot}{\cdot}HN)$ interactions, respectively, wherein a central Pt(II) metal directly combines with a leaving $Cl^-$ and an entering $H_2O$. Simultaneously, the entering $H_2O$ interacts with a leaving $Cl^-$. No vertical one metal-ligand interactions $([PtY_2L_2{\cdot}{\cdot}{\cdot}L^\prime]) $ are found at the axial positions of the square planar $(PtY_2L_2)$ complexes, which were formed via a vertically associative mechanism leading to $D_{3h}$ or $C_{2v}$-transition state symmetry. The geometrical structure variations, molecular orbital variations (HOMO and LUMO), and relative stabilities for the ligand exchange processes are also examined quantitatively. Schematic diagrams for the dissociation reactions of {PtCl4(H2O)n(n=2,4)} into {$PtCl_3(H_2O)_{(n-2)}\;+\;Cl^-(H_2O)_2$} and the binding energies {$PtCl_4(H_2O)_n$(n = 1-5)} of $PtCl_4$ with water molecules are drawn.

• Bulletin of the Korean Chemical Society
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• v.25 no.12
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• pp.1855-1858
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• 2004

Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized using the Hartree-Fock (HF) theory, the second order Moller-Plesset perturbation theory (MP2), the density functional theory with the B3LYP hybrid functional (B3LYP), and the coupled cluster theory using single and double excitation with a perturbational treatment of triplet excitation (CCSD[T]) methods, with two basis sets of triple zeta plus polarization quality. The single point calculations for these species are performed at the CCSD(T,Full) level. The harmonic vibrational frequencies for these species are calculated at the HF, MP2, B3LYP and CCSD(T) levels. The adiabatic ionization potential for OIO is calculated to be 936.7 kJ/mol at the CCSD(T,Full) level and the correct value is estimated to be around 945.4 kJ/mol.

• Bulletin of the Korean Chemical Society
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• v.19 no.8
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• pp.847-851
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• 1998

13C, 15N, and 29Si NMR chemical shifts have been computed for selected X-substituted silatranes (X=Cl, F, H, CH3) using Gauge-Including Atomic Orbitals (GIAO) and Continuous Set of Gauge Transformations (CSGT) at the Hartree-Fock level of theory. The isotropic 13C chemical shifts are largely insensitive to substituent-induced structural changes. In this study, the isotropic 13C chemical shifts GIAO and CSGT calculations at the HF/6-31G and HF/6-31G* levels are sufficiently accurate to aid in experimental peak assignments. The isotropic 13C chemical shifts X-substituted silatranes at HF/6-31G* level are approximately 4 ppm different from the experimental values. In contrast, the isotropic 15N and 29Si chemical shifts and the chemical shielding tensors are quite sensitive to substituent-induced structural changes. These trends are consistent with those of the experiment. The 15N chemical shift parameters demonstrate a very clear correlation with Si-N distance, especially when we use the polarization function. Changes in anisotropy, 3a as well as in the 15N isotropic chemical shifts are due primarily to changes in the value of a.. But in case of "Si the correlations are not as clean as for the 15N chemical shift.