• 대한화학회지
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• 제40권5호
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• pp.295-301
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• 1996

$CaGa_1-xFexO_3-y$계의 x=0.25, 0.50, 0.75 및 1.00에 해당하는 고용체를 $1150^{\circ}C$, 대기압하에서 제조하였다. X-선 회절분석, Mohr염 정정, Mossbauer 분광분석을 수행하여 합성된 고용체들의 구조, 비화학량론적 화학식 및 양이온들의 분포를 결정한 후 전기전도도와 자기측정을 수행하여 물성에 관한 논의를 하였다. X-선 회절분석으로부터 얻은 모든 조성의 결정계는 브라운밀러릿 사방정계이다. 환산 격자부피는 단위세포의 차원이 다른 X=0.25의 조성을 제외하고 x값이 증가함에 따라 직선성을 가지고 증가한다. Mohr염분석 결과 고용체들은 $Fe^{4+}$ 이온을 포함하지 않고 산소공위의 몰수인 y값은 0.50으로 고정된 값을 가진다. Mossbauer 분광분석으로부터 Fe 이온의 산화상태, 배위상태, 브라운밀러릿 구조 및 $Ga^{3+}$와 $Fe^{3+}$ 이온의 분포를 논의하였다. 전기전도도와 활성화에너지는 x값이 증가함에 따라 각각 증가와 감소하고 이들로부터 전자 전기전도 메커니즘을 제안한다. x=0.50~1.00의 조성을 냉각하면서 자기측정을 수행할 때 열적 자기 히스테리시스가 나타나며 이러한 현상을 공간군과 Dzyaloshinsky-Moriya 상호작용을 기초로 논의하였다.

• 임산에너지
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• 제18권2호
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• pp.62-69
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• 1999

목재 세포벽중의 셀룰로오스의 알칼리 팽윤구조는 리그닌에 의해 크게 영향을 받는다. 본 연구에서는 알칼리 팽윤특성에 관한 리그닌의 영향을 명확히 하기 위하여 신갈나무의 정상재 및 부후재를 이용하여 X선 회절법과 자외선 현미경법에 의해 검토하였다. 그 결과, 목재 셀룰로오스는 고농도의 알칼리 수용액 중에서 머서화 처리를 하여도 결정변태가 일어나지 않으며 탈리그닌 후에도 결정의 변화는 없었다. 즉, 목재세포벽중의 셀롤로오스 결정은 리그닌의 존재에 의해 알칼리 팽윤이 억제되어 결정의 변태는 발생하지 않으며 탈리그닌 후에도 결정의 구조는 변화되지 않는 것으로 생각되었다.

• 통합자연과학논문집
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• 제8권3호
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• pp.192-203
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• 2015

In view of the growing medicinal importance of pyrazole and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 2-Benzyl-3-[3-(4-bromo-phenyl)-1-phenyl-1H-pyrazol-4yl]-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-C]pyrrole-1-carboxylic acid ethyl ester ($C_{37}H_{31}BrN_4O_4$, H2O). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P{\hat{i}}$ with unit cell dimension $a=13.361(18){\AA}$, $b=13.424(17){\AA}$ and $c=21.649(2){\AA}$ [${\alpha}=80.745(9)^{\circ}$, ${\beta}=79.770(10)^{\circ}$ and ${\gamma}=60.788(6)^{\circ}$]. The pyrazole ring adopts planar conformation. The sum of the bond angles at nitrogen atom of the pyrazole ring indicates the $Sp^2$ hybridized state. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

• Bulletin of the Korean Chemical Society
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• 제12권2호
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• pp.214-219
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• 1991

To study the effect of solvents and counterions in Z-DNA crystal of d(5BrC-G-5BrC-G-5BrC-G), we performed the local energy analysis and then molecular dynamics simulations. Since counterions raise serious caging problems in crystal simulations, it is very important to search for the possible positions before simulations. For this purpose, the local energy analysis was done for the whole crystal volume. It is shown from our simulation that counterions along with water molecules play a bridging role to bind adjacent oligomers so as to form the crystal. In this crystal, each water molecule bound to Gua-N2H, either directly or indirectly, hydrates the adjacent anionic phosphate oxygen, and thus assists Gua to be in a syn position. From the simulation, the average root-mean-square deviation of allthe DNA heavy atom coordinates from the X-ray data is $0.99{\AA}$ . The bases are less deviated from the X-ray positions than the phosphates. The temperature factors from the simulation are consistent with those from the X-ray refinement, showing that the phosphates are more mobile than the bases.

• Archives of Pharmacal Research
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• 제16권2호
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• pp.134-139
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• 1993

The molecular structure of acemetacin, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid carboxymethyl ester, was determined by single cystal X-ray diffraction analysis. The compound was recrystallized from a mixture of acetone and water in triclinic, space group P1, with a=7.796(1), b=10.245(2), c=13.542(3)$\AA,\;\alpha=97.35(1),\;\beta=96.34(1),\;\gamma=107.06(1)^\circ$, and Z=2. The calculated density is 1.422; the observed value is $1.42\;g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0,037 for 2960 independent reflections. There are water molecules, which are thought to be co-crystallized during the evaporation procedure, with the ratio of one water per compound molecule in the crystal. The conformation of the compound is found to be very similar to that of indomethacin. The molecules are stabilized by three O-H.....O type intermolecular hydrogen bonds between the oxygen of water molecule and those of the compound.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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• pp.398-398
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• 2013

The electronic properties and the local structure of tantalum oxide thin film with variation of oxygen flow rate ranging from 9.5 to 16 sccm (standard cubic centimeters per minute) have been investigated by X-ray photoelectron spectroscopy (XPS), Reflection Electron Energy Loss Spectroscopy (REELS), and X-ray absorption spectroscopy (XAS). The XPS results show that the Ta4f spectrum for all films consist of the strong spin-orbit doublet $Ta4f_{7/2}$ and $Ta4f_{5/2}$ with splitting of 1.9 eV. The oxygen flow rate of the film results in the appearance of new features in the Ta4f at binding energies of 23.2 eV, 24.4 eV, 25.8, and 27.3 eV, these peaks attribute to $Ta^{1+}$, $Ta^{2+}$, $Ta^{4+}$/$Ta^{2+}$, and $Ta^{5+}$, respectively. Thus, the presence of non-stoichiometric state from tantalum oxide ($TaO_x$) thin films could be generated by the oxygen vacancies. The REELS spectra suggest the decrease of band gap for tantalum oxide thin films with increasing the oxygen flow rate. The absorption coefficient ${\mu}$ and its fine structure were extracted from the fluorescence mode of extended X-ray absorption fine structure (EXAFS) spectra. In addition, bond distances (r), coordination numbers (N) and Debye-Waller factors (${\sigma}^2$) each film were determined by a detailed of EXAFS data analysis. EXAFS spectrapresent both the increase of coordination number of the first Ta-O shell and a considerable reduction of the Ta-O bond distance with the increase of oxygen flow rate.

• Bulletin of the Korean Chemical Society
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• 제35권1호
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• pp.182-188
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• 2014

Three new transition metal complexes based on Ozagrel $[Cu(Ozagrel)]_n$ (1), $[Zn(Ozagrel)(Cl)]_n$ (2), ${[Mn_2-(Ozagrel)(1,4-ndc)_2]{\cdot}(H_2O)}_n$ (3), (Ozagrel = 3-(4-((1H-imidazol-1-yl)methyl)phenyl)acrylic acid; 1,4-ndc = 1,4-Naphthalenedicarboxylic acid) have been hydrothermally synthesized and characterized by elemental analyse, IR, TG, PXRD, electrochemical analysis and single crystal X-ray diffraction. X-ray structure analysis reveals that 1 and 3 are 3D coordination polymers, while complex 2 is a two-dimensional network polymer, the 2D layers are further packed into 3D supramolecular architectures that are connected through hydrogen bonds. The electrochemistry of 1-3 was studied by cyclic voltammetry in methanol and water using a glassy carbon working electrode. Also, thermal decomposition process and powder X-ray diffraction of complexes were investigated.

• 대한화학회지
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• 제14권4호
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• pp.309-319
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• 1970

Composition of Acid Clay, the raw material for activated clay manufacturing, was investigated to develop useful data in deciding activation condition. Speculations on components and structure of activated clay were also made in order to see how included components of raw materials change during activation process. And a study was made on relations between structure of activated its adsorptivity. For this research, theremogravimetric analysis, X-ray differaction analysis and calculation of adsorptive index were carried out.

• 분석과학
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• 제7권3호
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• pp.301-313
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• 1994

X-선 광전자분광법(XPS)과 라더포드 후방산란법(RBS)은 첨가제 분석, 화학구조 규명은 물론 시료 표면 원소의 정성 및 정량, 결합에너지 준위, 수직분포 분석을 통한 동일성 판정 등에 응용할 수 있다. $XeF_2$와 C-F plasma로 표면을 처리한 polyethylene, acrylonitrile butadien rubber, polypropylene, glass, fiber 및 paper를 XPS와 RBS로 분석한 결과 불소원자가 시료의 표면에 침투한 것을 확인할 수 있었으며, 표면 원소의 분포가 미처리된 시료의 표면원소 분포와 차이가 있었다.

• 한국자기학회지
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• 제25권2호
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• pp.52-57
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• 2015

텅스텐 타겟인 양극의 각도에 의존하는 X-선관 집속관의 전자빔 초점 크기를 오페라-3차원/스칼라(OPERA-3D/SCALAR) 프로그램을 이용하여 구하였다. 시뮬레이션 분석은 X-선관을 음극과 양극 그리고 4영역을 나누어 유한요소법을 적용하였다. X-선 집속관의 필라멘트로부터 방출되는 열전자 궤적은 전자밀도 분포함수에 따라 양극에 도달할 때 실초점으로 집속되고 양극에 부딪쳐서 유효 초점 크기로 X-선을 발생하게 된다. 전자빔 실초점 크기는 X-선 집속관 모양을 결정짓는 폭, 길이, 높이를 조절하여 줄일 수 있었고, 양극각도의 크기에 따라 미세하게 변하였다. 양극각도가 $10^{\circ}{\sim}17^{\circ}$에서는 전자빔 실초점 크기를 $70{\mu}m$ 이내로 유지하였고, 가장 최소 초점크기는 $15^{\circ}$에서 실초점 크기가 $40{\mu}m$로 나타났다. 최적화된 X-선 집속관의 변수들로 시뮬레이션하는 열전자의 방출 궤적을 분석하여 얻은 마이크로 크기인 실초점을 활용하는 새로운 의료 영상진단기기 개발이 가능할 것으로 보여진다.