• 한국자기공명학회논문지
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• 제18권1호
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• pp.36-40
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• 2014

Predicting secondary structure of protein through assigned backbone chemical shifts has been used widely because of its convenience and flexibility. In spite of its usefulness, chemical shift based analysis has some defects including isotopic shifts and solvent interaction. Here, it is shown that corrected chemical shift analysis for secondary structure of protein. It is included chemical shift correction through consideration of deuterium isotopic effect and calculate chemical shift index using probability-based methods. Enhanced method was applied successfully to one of the proteins from Mycobacterium tuberculosis. It is suggested that correction of chemical shift analysis could increase accuracy of secondary structure prediction of protein and small molecule in solution.

• 한국실천공학교육학회논문지
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• 제4권2호
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• pp.84-90
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• 2012

화학분석 설계의 한 사례로서 디지털 기록매체 중 하나인 CD-R (Compact Disc Recordable) 기록층의 단면구조와 기록층의 주요성분인 염료의 구성성분 및 화학구조를 분석하기 위해 분석계획을 수립하고 분석을 수행하는 전 과정을 기술하였다. 미지시료의 화학분석은 많은 경험과 지식을 요하는 복잡한 과정이기 때문에 학생들이 화학분석을 위한 설계 절차를 수립하고 분석방법의 선택이나 자료해석 등에 어려움을 겪고 있어 이해를 돕기 위한 사례로서 CD-R 개발단계에서 실제로 수행했던 한 제품분석의 전 과정을 제시하였다. 본 연구에서는 SEM을 사용하여 CD-R의 substrate (기판) 및 기록층 (Dye 층)의 단면적 구조를 확인하였다, 기록층인 염료는 적절한 용매를 이용하여 용해 수집한 후 TLC (얇은 막 크로마토그래피)를 이용해 성분별로 분리하였다. 분리된 각 성분을 UV-Vis 흡수분광법으로 흡광도를 측정하여 정량하였고, GC-MS와 NMR을 이용해 각 성분의 화학구조를 분석하고 질량분석법을 통해 최종적으로 질량을 확인하였다.

• 분석과학
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• 제20권5호
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• pp.448-451
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• 2007

A new bis(dicyclohexylammonium) chromate dihydrate complex, $[(C_6H_{11})_2NH_2]_2[CrO_4]{\cdot}2H_2O$, (I), has been synthesized and its structure analyzed by FT-IR, EDS, elemental analysis, ICP-AES, and single crystal X-ray diffraction methods. The Cr(VI) complex (I) is tetragonal system, I${\bar{4}}$2d space group with a = 12.5196(1), b = 12.5196(1), c = $17.3796(3){\AA}$, a = ${\beta}$ = ${\gamma}$ = $90^{\circ}$, V = $2724.09(6){\AA}^3$, Z = 4. The crystal structure of complex (I) consists of tetrahedral chromate $[CrO_4]^{2-}$ anion, two organic dicyclohexylammonium $[(C_6H_{11})_2NH_2]^+$ cations and two lattice water molecules. The chromate anion and protonated dicyclohexylammonium cation is mainly constructed through the ionic bond. The cyclohexylammonium rings of the dicyclohexylammonium cation take the chair form and vertical configuration with each other. The N-H${\cdot}$O and O-H${\cdot}$O hydrogen bond networks between the $N_{dicyclohexylammonium}$, $O_{water}$ and $O_{chromate}$ atom lead to self-assembled molecular conformation and stabilize the crystal structure.

• 분석과학
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• 제14권6호
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• pp.535-539
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• 2001

One-dimensional coordination polymer of cadmium(II) complex, $[Cd(SCN)_2(C_4H_6N_2]_n$, has been prepared and characterized by X-ray single crystallography. Structure analysis reveals that each cadmium(II) atom is six-coordinated in distorted octahedral fashion with $CdS_2N_4$ composition. $CdS_2N_4$ composition contains two S and two N atoms from four thiocyanates and tow N atoms from two 4-methylimidazole ligands. Central cadmium(II) atoms are run in parallel to the a-axis and are doubly bridged with neighboring cadmium(II) atoms by the thiocyanate and isothiocyanate ligands. Thus, this complex has a one-dimensional polymer structure in which the 4-methylimidazole is in the trans conformation.

• 분석과학
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• 제15권3호
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• pp.317-320
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• 2002

The layer structure of the title compound, $[Ni(en)_2(H_2O)_2](CH_3C_6H_4SO_3)_2(H_2O)$ (en = ethylenediamine), consists of discrete cations, anions, and solvate water molecules linked by a hydrogen bonding network. The central Ni atom of the cation layer has a slightly distorted octahedral coordination geometry with the ethylenediamine ligands functioning as a N,N'-bidentate and the water ligands bonding through oxygen in a trans arrangement. The p-toluenesulfonate of the anion layer has an alternate sulfonate group directed toward opposite side of the cation layer. This layer structure is stabilized by a hydrogen bond involving the O atoms of the sulfonate, the water ligand, solvate water molecule, and the N atoms of the ethylenediamine.

• 분석과학
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• 제13권4호
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• pp.534-538
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• 2000

The title compound, $[Co(H_2O)_6](CH_3C_6H_4SO_3)_2$, has been prepared and characterized by X-ray crystallography. The crystal structure of the compound demonstrates a layered material constituted by hexaaquacobalt (II) cations and p-toluenesulfonate anions. Geometrical environment of the cobalt atom is octahedrally coordinated by water molecules. The p-toluenesulfonate anions are arranged with the sulfonate groups turned toward opposite side of the layer, alternately. The layered structure is stabilized by the hydrogen bondings between the ligated water molecules and the anionic sulfonate oxygen atoms.

• Bulletin of the Korean Chemical Society
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• 제32권6호
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• pp.2137-2138
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• 2011

• 분석과학
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• 제18권5호
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• pp.381-385
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• 2005

The title compound, $\{H_2NCH_2CH_2NH_2CH_2CH_2\}\{Cu(H_2O)_6\}(SO_4)_2$, I, has been synthesized under solvo/hydrothermal conditions and their crystal structure analyzed by X-ray single crystallography. Compound I crystallizes in the monoclinic system, $P2_1/n$ space group with a = 6.852(1), b = 10.160(2), $c=11.893(1){\AA}$, ${\beta}=92.928(8)^{\circ}$, $V=826.9(2){\AA}^3$, Z = 2, $D_x=1.815g/cm^3$, $R_1=0.031$ and ${\omega}R_2=0.084$. The crystal structure of the piperazine templated Cu(II)-sulfate demonstrate zero-dimensional compound constituted by doubly protonated piperazine cations, hexahydrated copper cations and sulfate anions. The central Cu atom has a elongated octahedral coordination geometry. The crystal structure is stabilized by three-dimensional networks of the intermolecular $O_{water}-H{\cdots}O_{sulfate}$ and $N_{pip}-H{\cdots}O_{sulfate}$ hydrogen bonds between the water molecules and sulfate anions and protonated piperazine cations. Based on the results of thermal analysis, the thermal decomposition reaction of compound I was analyzed to have three distinctive stages.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1989년도 춘계학술대회 논문집
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• pp.83-86
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• 1989

Lead titanate thin films with a perovskite structure were successfully structure were successfully fabricated on titanium substrate by Chemical Vapour Deposition(CVD). Analyses of Auger Electron Spectroscopy(AES) and X-ray Photoelectron Spectroscopy (XPS) have been performed in order to find a chemical composition of lead titanate films. The analysis of chemical composition by AES and XPS was investigated for variations of deposition temperature and Ti(C$_2$H$_{5}$O)$_4$ fractions. The chemical composition of PbTiO$_3$by XPS analysis was almost constant regardless of deposition parameters and the comparison of chemical composition by AES and XPS was performed.d.

• Bulletin of the Korean Chemical Society
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• 제33권9호
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• pp.2917-2924
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• 2012

Four novel metal-organic complexes $[Cd_2(IP)_2(TBZ)_2(H_2O)_2]{\cdot}(H_2O)$ (1), $[Zn_4(IP)_4(TBZ)_4]{\cdot}2(H_2O)$ (2), $[Zn_2(BTC)(TBZ)_2(CO_2H)]$ (3), [Co(PDC)(TBZ)] (4) (where IP = isophthalate; TBZ = thiabendazole; BTC = 1,3,5-benzenetricarboxylate; PDC = pyridine-3,4-dicarboxylate) have been prepared and characterized by IR spectrum, elemental analysis, thermogravimetric analysis, and single-crystal X-ray diffraction. X-ray structure analysis reveals that 1, 2, and 3 are one-dimensional chain polymers, while 4 is a two-dimensional network polymer. The TBZ acts as a typical chelating ligand coordinated to the metal center in all complexes. The 1D chain architecture of 1 is constructed from isophthalates and cadmium atoms. A simultaneous presence of chelating, monodentate and bidentate coordination modes of IP ligands is observed in complex 2. In complex 3, the 16-membered rings are alternately arranged forming an infinite 1D double-chain structure. The 2D skeleton of 4 is formed by cobalt ions as nodes and PDC dianions as spacers, through coordination bonds. The hydrogen bonds and ${\pi}-{\pi}$ stacking play important roles in affecting the final structure where complexes 1 and 3 have 2D supramolecular networks, while complexes 2 and 4 have 3D supramolecular architectures.