• Bulletin of the Korean Chemical Society
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• 제35권1호
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• pp.218-224
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• 2014

In order to explore new coordination frameworks with novel designed 3-nitrophthalic acid and the same N-donor ancillary ligand, a series of novel coordination complexes, namely, $[Cd_2(3-NPA)_2(TBZ)_2(H_2O)_2]{\cdot}2H_2O$(1), $[Zn_2(3-NPA)_2(TBZ)_2]$(2), $[Zn_2O(3-NPA)(TBZ)(H_2O)]_n$(3), $[Co(3-NPA)(TBZ)(H_2O)]_n$(4) (3-$NPAH_2$ = 3-nitrophthalic acid), have been hydrothermally synthesized through the reaction of 3-nitrophthalic acid with divalent transition-metal salts in the presence of N-donor ancillary coligand (TBZ = thiabendazole). As a result of various coordination modes of the versatile 3-$NPAH_2$ and the coligand TBZ, these complexes exhibit structural diversity. X-ray structure analysis reveals that 1 and 2 are 0D molecular rings, while 3 and 4 are one-dimensional (1D) infinite chain polymers. And the weak O-H${\cdots}$O hydrogen bonds and C-H${\cdots}$O nonclassical hydrogen bonds as well as ${\pi}-{\pi}$ stacking also play important roles in affecting the final structure where complexes 1, 3 and 4 have 3D supramolecular architectures, while complex 2 has a 2D supramolecular network. Also, IR spectra, fluorescence properties and thermal decomposition process of complexes 1-4 were investigated.

• 한국결정학회지
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• 제2권1호
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• pp.12-16
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• 1991

p-dimethylaminobenzaldehyde 4-(p-ethoxyphenyl) thiosemicarbazone, C18H22N4OS의, 단위포상수는 단사정계 a=11.802(2), b=31.962(2), c=9.829(2)A, β=100.12(1)˚, V=3694.8A3이며 F(000)=1472, Mr=342.47, 공간군은 P2₁/c, Z=8, Dx=1.246 Mg m-3, Dm=1.17Mg m-3, μ=0.15mm-1이다. T=294 K에서 Mo Ka(λ=0.71073 A)을 사용하여 최종 R값은 0.0856이다. 비대칭단위내의 두개 분자간의 구조상의 큰차이는 C(9)-N(1)-C(6)-C(7)의 비틀림각이 각각 58.8(8)˚와 1(1)˚인것으로, 각 분자는 길이가 각각 2.613(7)과 2.566(7) A인 N(1)-H(10)'N(3) 분자내 수고결합을 하고 있으며 각 분자는 N(2)원자를 정점으로 하여 V-모양을 하고 있다. 독립적인 두 분자는 두개의 분자간 수소 결합 N(2)-H(11)'S'=3.367(5) A과 N(2')-H(11')'S=3.421(4)A으로 연결되어 이중체(dimer)를 형성하고 있으며 그 이중체들은 van der Waals력으로 결합되어 있다.

• Korean Chemical Engineering Research
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• 제44권6호
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• pp.597-601
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• 2006

고분자 전해질 연료전지에서 산소라디칼(OH, $HO_2$)에 의한 나피온 고분자막의 열화를 연구하였다. 산소라디칼 형성을 위해 과산화수소(10-30％)와 황산암모늄철(1-4ppm)을 이용해 Fenton 용액을 제조하고, $80^{\circ}C$에서 막을 일정 시간 열화 하여 막의 특성 변화를 측정하였다. 열화 후 고분자 막의 C-F, S-O, C-O 결합이 산소 라디칼의 공격으로 끊어짐을 보였다. C-F 결합의 끊어짐으로 인해 막의 기계적 강도가 감소하고 pinhole이 발생했으며 이로 인해 수소가 막을 통과하는 양이 증가하였다. S-O와 C-O결합의 파괴로 전해질 막의 이온교환능력(IEC)이 감소함을 보였다. 30％ $H_2O_2$에 4 ppm $Fe^{2+}$이 첨가된 용액에서 48시간 열화시킨 막을 이용해 단위전지 성능을 측정한 결과 정상적인 막 성능의 약 1/2로 감소했다.

• 한국산학기술학회논문지
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• 제8권5호
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• pp.1013-1019
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• 2007

[ $150^{\circ}C$ ]의 저온에서 플라즈마 화학기상증착 (PECVD) 방법으로 비정질 규소 및 질화규소 박막을 성막 하였다. 비정질 질화규소 박막은 소스 가스의 수소 분율을 증가시킴에 따라 굴절률이 1.9에 접근하고 질소-수소 결합이 주도적이 되어 고온성막한 박막에 버금가는 특성을 보였다. 비정질 규소 박막은 소스 가스의 수소 분율을 높임에 따라 굴절률과 광학적 금지대역의 크기가 고온 성막된 박막의 값인 4.2와 1.8 eV에 근접한 값을 가지게 되었으며, $[Si-H]/([Si-H]+[Si-H_2])$의 값이 증가하여 양질의 박막특성을 얻을 수 있었다. RF 전력 및 증착 압력에 대해서 낮은 전력과 작은 압력에서 양질의 박막을 얻을 수 있었으며, 박막 특성은 RF 전력 보다는 증착 압력의 변화에 대해서 좀더 큰 의존성을 보였다. 박막트랜지스터 제작에 적용 가능한 양질의 비정질 규소 및 질화규소 박막을 저온에서 얻기 위해서는 소스 가스의 수소 분율을 높게 하는 것이 중요한 공통 인자로 파악되었다.

• 대한화학회지
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• 제13권2호
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• pp.131-136
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• 1969

The crystal structure of rubidium hydrogen carbonate has been determined by single crystal X-ray diffraction method. the crystals are monoclinic with a = 15.05 $\AA$, b = 5.83 $\AA$, c = 4.02 $\AA$, and $\beta$ = $107^{\circ}.$ There are four chemical units per unit cell and the space-group was fixed as $C2-C^3_2$. Patterson and trial-and-error methods gave the approximate structure and its refinements were made by two-dimentional Fourier summation. The Co3 group is planar with tshhe C-O distances of 1.32 $\AA$, 1.32 $\AA$, and 1.33 $\AA$ within experimental error and the two $CO_3$ groups are linked together to form a complex anion [$H_2C_2O_6$] with the O-H${\cdot}{\cdot}{\cdot}$O distance, 2.53 $\AA.$ Two molecules of $RbHCO_3$ make the dimer structure with two hydrogen bonds. The values of reliability factor for $F_{(hol)}$, $F_{(hko)}$and $F_{(okl)}$are 0.15, 0.15 and 0.17 respectively. Each rubidium ion has eight oxygen neighbours with the Rb-O distances of 2.84~3.11 $\AA.$.

• Archives of Pharmacal Research
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• 제14권2호
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• pp.137-142
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• 1991

The structure of a $\beta$-allyl type phenylpropanoid was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of n-hexane and benzene in monoclinic crystal system with a = 24.782 (2), b = 10.537 (1), c = 7.871 (1) ${\AA}, \beta=95.74$ (1)$^\circ, $D_x$=1.216, $D_m$=1.22g/$cm^3$, space group $P2_1/a$, and Z=4. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.054 for 2824 observed reflections {$F{\geq}3\sigma(F)$}. The molecular geometry shows a most stable trans-form with respect to the bulky phenyls, and this conformation is settled by an intramolecular hydrogen bond. In the crystal, the molecules are arranged along with the screw axis, and stabilized by the $O{\cdot}H{\cdots}O$ type intermolecular hydrogen bonds. The other intermolecular contacts appear to be the normal van der Waals' interactions. The compound is a dimeric phenylpropanoid, and belongs to the neolignan analogues.

• 공업화학
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• 제4권2호
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• pp.409-415
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• 1993

Lippin cott/schroeder 포텐샬 함수는 O-H---O와 같은 수소결합 시스템에 응용되고, 좋은 데이터를 주기 위하여 약간 수정된다. 이 모델의 사용은 Van der Waals 반발력과 정전기적 상호작용을 표현하는 항들을 요구하며, 이들 항들은 평형조건으로부터 결정된다. 이 간단한 모델을 사용하므로서, 주파수이동과 수소결합 형성의 엔탈피 관계는 직선이 될 것으로 예상되며, 이것은 문헌에 있는 실험적 결과와 일치한다는 것을 보여준다.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3279-3282
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• 2010

The reaction rates of 4-X-2,6-dinitrochlorobenzenes (X = $NO_2$, CN, $CF_3$) with Y-substituted benzylamines (Y = p-$OCH_3$, p-$CH_3$, H, p-Cl) in MeOH-MeCN mixtures were measured by conductometry at $25^{\circ}C$. It was observed that the rate constant increased in the order of X = $NO_2$ > CN > $CF_3$ and in the order of Y = p-$OCH_3$ > p-$CH_3$ > H > p-Cl. When the solvent composition was varied, the rate constant increased in the order of 100% MeOH < 50% (v/v) MeOH-MeCN < 100% MeCN. These results may be ascribed to the formation of hydrogen bonds between the alcoholic hydrogen and nitrogen of benzylamines in groud state (GS). We conclude that the reaction takes place via $S_NAr$ base on the transition state parameters ${\rho}x$, ${\rho}Y$, $\beta_{nuc}$, and solvent effects.

• Journal of Pharmaceutical Investigation
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• 제26권1호
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• pp.55-59
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• 1996

The crystal structure of diflunisal, 2',4'-difluoro-4-hydroxy-3-biphenyl-carboxylic acid, was determined by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of acetone and water in monoclinic, space group C2/c, with $a\;=\;34.666(6),\;b\;=\;3.743(1),\;c\;=\;20.737(4)\;{\AA},\;{\beta}=\;110.57(2)^{\circ}$, and Z = 8. The calculated density is $1.324\;g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.045 for 1299 observed reflections. It was found that the molecules in the crystal are partially disordered, that is, the two equivalent conformers $(180^{\circ}$ rotated ones through C(1)-C(7)) are packed alternatively without regular symmetry or sequence. The two phenyl rings of the biphenyl group is tilted to each other by the dihedral angle of $43.3^{\circ}$. The carboxyl group at the salicylic moiety is just coplanar to the phenyl ring, and the planarity of this salicylic moiety is stabilized by an intramolecular hydrogen bond of O(3)-H(O3) O(2). The molecules are dimerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

• Genomics & Informatics
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• 제8권2호
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• pp.70-75
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• 2010

Asp66his, Asp54Lys, and Asp50Asn are mutations in connexin 26 that are observed in the clinic and give rise to autosomal dominant syndromes. They are the result of point mutations in the human gap junction ${\beta}-2$ gene. In order to investigate the structural mechanism of Bart-Pumphrey Syndrome, Keratitis-Ichthyosis-Deafness Syndrome, and Vohwinkel Syndrome, homology modeling was carried out. Asp66 has direct contact with Asn62 by two hydrogen bonds in the wild-type protein, and in Asp66His, the biggest change observed is a tremendous energy increase caused by hydrogen bond breakage to Asn62. Shifts in the side chain and new hydrogen bond formation are observed for Lys54 compared to the wild-type protein (Asn54) and result in closer contact to Val84. Asp50Asn causes a significant decrease in bond energy, and residual charge reversal repels the ion and metabolites and, hence, inhibits their transportation. Such perturbations are likely to be a factor contributing to abnormal functioning of ion channels, resulting cell death and disease.