• Bulletin of the Korean Chemical Society
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• 제32권4호
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• pp.1117-1124
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• 2011

We present a brief review for theoretical/computational studies of proton transfer processes of some simple biomolecules promoted by microsolvating water molecules. Focus is given on the relative stability of the canonical vs. zwitterionic forms of amino acids, tautomeric forms of the DNA base adenine, and the biologically active vs. inactive forms of nicotine. The biochemical implications of these findings are also discussed.

• Bulletin of the Korean Chemical Society
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• 제30권10호
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• pp.2265-2268
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• 2009

Terahertz time domain spectroscopy (THz-TDS) is applied in transmission to identify the five forms of modifications of furosemide and one commercial product from 0.3 THz to 1.6 THz at room temperature. The different absorption spectra of the different forms are sensitive to crystal structures. Density function theory (DFT) calculation was used to understand the vibrational modes of furosemide in the THz region. X-ray powder diffractometry (XRPD) was applied to confirm the different forms of modifications. The results demonstrate that THz-TDS is a potential analytical technique in investigating polymorphic forms in the pharmaceutical fields.

• 생태와환경
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• 제41권2호
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• pp.166-173
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• 2008

오염물질을 제거하기 위한 방법 중 하나인 석회 처리를 통하여 청초호 표층 퇴적물에 함유된 중금속의 존재 형태 변화와 환경변화시 수층으로의 용출가능성을 알아보았다. 연속추출 방법을 사용하여 중금속의 화학적 형태를 분석하였고 수층으로의 용출 가능성은 흡착된 형태와 공침된 형태의 합으로 하였다. 석회 처리 전의 청초호 퇴적물에 함유된 Cd과 Cu 및 Zn의 존재형태는 호수 바닥과 같은 혐기성 상태에서 안정된 산화성 형태가 많았으나 석회 처리 시료에서는 이 부분의 비율이 줄어든 반면 용출되기 쉬운 부분인 흡착된 형태와 공침된 형태의 비율이 증가하였다. 이는 석회 첨가로 인한 공극수의 pH상승과 대기중에 노출로 인한 산화에 의한 것으로 판단된다. 수층으로 이동 가능한 부분의 비율은 Cd의 경우 석회함량 15%, Pb은 10%, Cu와 Zn은 20%에서 높게 나타나 중금속으로 오염된 퇴적물의 석회 처리는 퇴적물에 함유된 중금속의 용출을 증가시킬 가능성이 있는 것으로 사료된다.

• Bulletin of the Korean Chemical Society
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• 제30권9호
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• pp.2007-2010
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• 2009

Donepezil hydrochloride is a reversible acetylcholinesterase inhibitor that is used in the treatment of Alzheimer’s disease to improve the cognitive performance. It shows different crystalline forms including hydrates. Therefore, it is very important to confirm the polymorphic forms in the formulations of pharmaceutical materials because polymorphs of the same drug often exhibit significant differences in solubility, bioavailability, processability and physical/chemical stability. In this paper, four different forms of donepezil hydrochloride were prepared and characterized using X-ray powder diffraction, Fourier transform infrared, and solid-state nuclear magnetic resonance (NMR) spectroscopy. This study showed that solid-state NMR spectroscopy is a powerful technique for obtaining structural information and the polymorphology of pharmaceutical solids.

• Bulletin of the Korean Chemical Society
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• 제31권1호
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• pp.59-63
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• 2010

Calculations are presented for the $\gamma$-aminobutyric acid-$(H_2O)_n$ (n = 0-5) clusters in both canonical and zwitterionic forms. We examine the effects of microsolvation on the structures and transformation between the canonical and zwitterionic forms. The canonical forms are predicted to be more stable for n = 0-4. With five microsolvating water molecules, the two forms of $\gamma$-aminobutyric acid become quasidegenerate, with the energies of zwitterionic forms slightly (by 1 - 3 kcal/mol) higher. The lowest energy zwitterionic conformer of $\gamma$-aminobutyric acid-$(H_2O)_5$ cluster is calculated to isomerize to canonical form through a barrier-less proton transfer process and is thus predicted to be kinetically unstable. Therefore, we predict that the canonical conformers of $\gamma$-aminobutyric acid should be observed predominantly in the gas phase at low temperature in presence of up to five water molecules.

• Bulletin of the Korean Chemical Society
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• 제11권3호
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• pp.209-214
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• 1990

A series of compounds consisting of 4'-oxybenzylidene-4-n-butylaniline, a mesogen, and a p-substituted phenoxyterephthaloyl structure a non-mesogen, interconnected through a central hexamethylene spacer were synthesized and their thermal behavior and liquid crystallinity were studied. p-Substituents included in this study are H, Cl, CN, $NO_2,\;n-C_4H_9O$ and phenyl groups. The compounds having phenyl and $n-C_4H_9O$ substituents are enantiotropic and form smectic-A(SA) and nematic (N) phases. The compound with $NO_2$ substituent is monotropic and forms only a nematic phase on heating the solid, whereas it forms nematic as well as $S_A$ phases on cooling the isotropic liquid. The rest compounds were found to be non-liquid crystalline. This is in great contrast to the fact that the monomesogenic model compound 4'-n-hexyloxybenzylidine-4-n-butylaniline forms $S_B,\;S_C,\;S_A$ and N phases enantiotropically.

• Bulletin of the Korean Chemical Society
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• 제23권12호
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• pp.1729-1732
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• 2002

The LB71350,(3S, 4R)-Epoxy-(5S)-[[N-(1-methylethoxy)carbonyl]-3-(methylsulfonyl)-L-valinyl]amino]-N-[2-methyl-(1R)-[(phenyl)carbonylpropyl-6-phenylhexanamide, is a novel HIV protease inhibitor. Its equilibrium solubility at room temperature was less than $40{\mu}g/mL.$ It was speculated that the low aqueous solubility might be due to the high crystalline lattice energy resulting from intermolecular hydrogen bonds. The present study was carried out to learn the solid-state characteristics of LB71350 using analytical methods such as NMR, FT-IR and XRD. $^{13}C$ Solid-state NMR, solution NMR, and FT-IR spectra of the various solid forms of LB71350 were used to identify the conformation and structure of the solid forms. The chemical shifts of $^{13}C$ solid-state NMR spectra suggest that the crystalline form might have 3 intermolecular hydrogen bondings between monomers.

• 생태와환경
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• 제38권3호통권113호
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• pp.334-340
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• 2005

The chemical forms of Cd, Cu, Pb, and Zn were analysed by sequential extraction technique to evaluate the effects of drying and heating of dredged sediments from Lake Chungcho. The most abundant fraction of Cd, Cu, and Zn in the wet and untreated sediment was organic/sulfidic fraction that is state in reducing environment such as the bottom condition of Lake Chungcho, while Pb dominated in residual fraction. This means that the source of Cd, Cu, and Zn in the Chungcho lake sediment is related to the organic degradation and Pb to the erosion from surrounding rocks. With drying and oxidation by dredging, heating treatment, and disposal of the lake sediment, the chemical forms of studied metals changed greatly from organic/sulfidic fraction to adsorbed and reducible fractions which are more labile in oxygenated environment. Organic/sulfidic fraction of Cd, Cu and Pb in the wet sediment was transformed with drying and heating treatments to the labile ones like adsorbed and reducible fraction, but Zn to carbonate and reducible fraction. Heating of the sediment at $320^{\circ}C$ greatly increased the labile fraction of Cd and Cu, while that at $105^{\circ}C$ for Pb and Zn. It is believed that the increase in labile forms of heavy metals in the sediments by drying and heating is caused by the contact with oxygen during drying and heating and by the increase of pH of the pore water at the expense of organic/sulfidic fraction. It is concluded that the drying and oxidation currently used in the treatment of dredged sediment can increase labile forms of heavy metals in the sediment, and the potential of the metal availability from the sediment.

• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.846-848
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• 2009

Two modifications of the ${\alpha}\;and\;{\beta}$ forms of propyl mercaptan nickel(II) cluster, [$Ni_6(SCH_2CH_2CH_3)_{12}$], have been synthesized and their crystal structures have been determined by single-crystal X-ray diffraction. The alkyl groups are away from $Ni_6$ ring in $\alpha$ form whereas they are near to the Ni atom in $\beta$ form. The distance of Ni-H in $\beta$ form [2.576(5) $\AA$] is much shorter than that in $\alpha$ form [3.101(2) $\AA$]. In the crystal lattice of $\beta$ form, the whole structure forms a flower shape.

• Bulletin of the Korean Chemical Society
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• 제6권5호
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• pp.277-279
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• 1985

Orbital interactions of the types, ${\sigma}-{\pi},\;{\sigma}^*-{\pi},\;{\sigma}-{\pi}^*\;and\;{\sigma}^*-{\pi}^*$ are investigated for the rotamers of ${\alpha}$-X-acetones (X = F and Cl) using STO-3G method of calculation. It was found that the interactions are possible only in gauche forms, and the ${\sigma}^*-{\pi}^*$ interactions are in general greater than the $\sigma-\pi$ interactions due to the greater overlap, in spite of the greater energy gap involved; the greater ${\sigma}^*-{\pi}^*$ interaction causes greater lowering of ${\pi}^*$ level relative to the lowering of ${\sigma}$ in the ${\sigma}-{\pi}$ interaction so that both ${\sigma}-{\pi}^*$ and $n-{\pi}^*$ interactions are enhanced in the gauche forms. The extra stability of the gauche form and the red shift in the $n-{\pi}^*$ transition are thus found to be natural corollaries of the greater ${\sigma}^*-{\pi}^*$ interaction in the gauche forms.