• 대한화학회지
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• 제57권4호
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• pp.447-454
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• 2013

In this research, two new complexes of N-(2-aminoethyl)-1,3-propanediamine (aepn), $[Cd(aepn)_2]I_2$ (1) and $[Cd(aepn)_2]Cl_2{\cdots}H_2O$ (2), were prepared and identified by elemental analysis, FT-IR, Raman spectroscopy and single-crystal X-ray diffraction. Geometry around the cadmium atom in two complexes by coordination of six nitrogen atoms of two aepn is distorted octahedral. If distortion in the mer-$[Cd(aepn)_2]^{2+}$ cation is disregarded, it has a $C_2$ axis and $C_2$ symmetry. The cyclic voltammetry experiments were carried out to study the complexation process. Two structural surveys on coordination modes and complexes of aepn are presented. A study was carried out using CSD data to estimate the averages of bond lengths for different types of the Cd-N bonds. It was found that the intermolecular $N-H{\cdots}I$, $C-H{\cdots}I$ hydrogen bonds in 1 and $N-H{\cdots}Cl$, $N-H{\cdots}O$, $C-H{\cdots}O$, $O-H{\cdots}Cl$ in 2 stabilized the crystal networks.

• Bulletin of the Korean Chemical Society
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• 제34권9호
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• pp.2711-2719
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• 2013

Hydrogen bonding interaction between alcohols and water molecules is an important characteristic in the aqueous solutions of alcohols. In this paper, a series of molecular dynamics simulations have been performed to investigate the aqueous solutions of low molecular weight alcohols (methanol, ethylene glycol and glycerol) at the concentrations covering a broad range from 1 to 90 mol %. The work focuses on studying the effect of the alcohols molecules on the hydrogen bonding of water molecules in binary mixtures. By analyzing the hydrogen bonding ability of the hydroxyl (-OH) groups for the three alcohols, it is found that the hydroxyl group of methanol prefers to form more hydrogen bonds than that of ethylene glycol and glycerol due to the intra-and intermolecular effects. It is also shown that concentration has significant effect on the ability of alcohol molecule to hydrogen bond water molecules. Understanding the hydrogen bonding characteristics of the aqueous solutions is helpful to reveal the cryoprotective mechanisms of methanol, ethylene glycol and glycerol in aqueous solutions.

• 한국염색가공학회:학술대회논문집
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• 한국염색가공학회 2012년도 제46차 학술발표회
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• pp.51-51
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• 2012

Cellulose is extremely difficult to dissolve cellulose in water and most common organic solvents due to their stiff molecular structure, close chain packing and intermolecular hydrogen bonds. Recently, cellulose solutions using ionic liquids (ILs) as a green solvent have been known to form cholesteric liquid crystalline phase at high cellulose concentration. In this study, the phase transition and rheological behaviors of concentrated cellulose/[AMIM]Cl solution were investigated using polarized optical microscopy and rheometry. Studies were conducted to characterize the influence of cellulose concentration on the phase transition of the cellulose solution and the mechanical properties of the regenerated fibers spun from the anisotropic cellulose/[AMIM]Cl solutions.

• Archives of Pharmacal Research
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• 제19권2호
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• pp.160-162
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• 1996

The structural analysis of tolfenamic acid, 2-[(3-chloro-2-methylphenyl)-amino]benzoic acid, was performed by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of ether and toluene in triclinic, space group $P2_1/c, \;with\; \partial=3.914(1), \; b=22.\; 020(2), \; c=14.271(1)\;{\AA}, \beta.=94.68(1)^{\circ}, $ and Z=4. The calculated density is $1.418 g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.039 for 1773 independent reflections. In the molecule, carboxyl group at the anthranilic acid is coplanar to the phenyl ring. The dihedral angle between the two aromatic rings of the molecule is $44.2^{\circ}$ The molecules are dirnerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

• Archives of Pharmacal Research
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• 제12권1호
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• pp.52-57
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• 1989

The structure of cinmetacin was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of acetone and water in orthorhombic, space group $P2_12_12_1$, with Z=4, a=35.681(8), b=9.482(2), c:5.071(1) ${\AA}$, $D_x=1.352 g/cm^3$, and $D_m=1.35g/cm^3$. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.036 for 1441 observed reflections ($F{\geq}3{\sigma}(F)$). The carboxyl group of the molecule is nearly perpendicular to the indole ring. The dihedral angle between indole ring and phenyl group is $64.5^{\circ}$. The molecules are linked together via O(1)-H ----O(3) hydrogen bonds, and arranged along 2-fold screw axis in the crystal. The intermolecular contacts are the normal van der Waals' forces.

• 한국결정학회지
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• 제16권1호
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• pp.6-10
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• 2005

4-Nitrobenzaldehyde와 3-nitroaniline의 Schiff-base 축합 반응으로 잠재적 연결 리간드 (4-Nitro-benzylidene)-(3-nitro-phenyl)-amine (1)이 합성되었다. 리간드 1과 $PdCl_2(NCPh)_2$ 반응에서 가수 분해로 인한 예상 밖의 생성물 $trans-PdCl_2(NO_2-C_6H_4-NH_2)_2$ (2)가 분리되었다 X-ray 회절법으로 화합물 1과 2가 구조적으로 규명되었다. 화합물 2에서 3-nitroaniline의 $NH_2$ 수소 원자들은 Cl 원자와 분자간 NH${\cdot}\;{\cdot}\;{\cdot}\;$Cl 수소 결합에 참여하고 있다.

• Journal of Pharmaceutical Investigation
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• 제18권4호
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• pp.209-215
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• 1988

The three-dimensional structures of piroxicam crystallized from two different solvents, toluene and toluene/hexane mixture respectively, are proved identical: $C_{15}H_{13}N_3O_4S,\;M\;=\;331.35$, monoclinic, a = 7.128(1), b = 15.146(2), c = 13.956(2) ${\AA},\;{\beta}=\;97.33(1)^{\circ},\;V\;=\;1494.37{\AA}^{3},\;Dx\;=\;1.472\;g/cm^{3},\;Z\;=\;4,\;space\;group\;P2_{1}/c,\;Mo\;K{\alpha}(\lambda=\;0.71073\;{\AA})$, F(000) = 688, T = 295 K, R = 0.0611 for 1993 unique observed reflections. The thiazine ring exhibits a half chair conformation. An amide group is involved in an intramolecular hydrogen bond to the hydroxy group, O(17)-H(17)${\cdots}O(15){\AA}$. The molecule is planar within 2 ${\AA}$ with the interplanar angle $127.9(4)^{\circ}$ between pyridine and benzene rings. A molecular chain parallel to [011] is formed by two intermolecular hydrogen bonds N(16)-H(6)${\cdots}O(11)$ and C(6)-H(6)${\cdots}O(11)$, and the molecular chains are held together by van der Waals forces.

• 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.

• 접착 및 계면
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• 제15권4호
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• pp.161-168
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• 2014

페놀과 피리딘 간의 단일 수소결합을 이용하여 새로운 형태의 자기 집합된 원반형 액정을 제조하고 그 액정 특성을 조사하였다. 원반형 구조 설계를 위해 phloroglucinol을 중심부 분자로, 체계적으로 알킬사슬 길이를 변화시킨 trans-4-alkoxy-4'-stilbazole을 주변 물질로 사용하였다. 적외선 분광 분석을 통해 중심부 분자와 주변 물질 사이의 분자간 수소결합이 성공적으로 형성됨을 확인하였고, 또한 수소결합의 안정성이 분자 정렬에 의해 크게 영향을 받음을 확인하였다. 자기 집합된 원반형 액정 복합체는 원반형 메소겐 주위의 알킬 사슬 길이에 따라 다른 액정상들을 나타내었다. 긴 알킬사슬을 함유하는 액정 복합체의 경우 육방형 컬럼상이 나타났으며, 상대적으로 짧은 사슬을 갖는 다른 액정 복합체에서는 네마틱 컬럼상이 형성되었다. 이는 자기 집합된 원반형 액정 복합체의 액정상 구조가 원반형 핵 단위 주변의 알킬사슬 길이에 의해 크게 영향을 받음을 의미하였다.

• 대한화학회지
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• 제55권2호
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• pp.199-203
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• 2011

일차원 수소결합형 배위고분자 $[Cu^{II}(C_{13}H_{17}N_3OBr)(C_8H_5O_4)]{\cdot}2H_2O.CH_3OH$을 합성하여 단결정 X-선 회절 연구로 특성을 규명하였다. 단량체 단위는 사각평면의 중심 $Cu^{II}$를 갖고 있다. 네개의 배위자리 중 세자리는 $N_2O$-주개 세트를 갖는 Schiff 염기형 리간드 (4-bromo-2-[(2-piperazin-1-yl-ethylimino)-methyl]-phenol)가 차지하고, 네 번째 자리는 옆에 있는 테레프탈레이트 단위의 산소 원자가 차지한다. 두개의 인접한 중성분자는 분자간 N-H---O 및 O-H---N 수소결합에 의해 연결되어 이합체 쌍을 형성한다. 각 이합체 쌍은 불연속적인 물 및 메탄올 분자에 의해 수소결합으로 다시 연결되어 일차원 초분자 네트워크를 형성한다.