• Bulletin of the Korean Chemical Society
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• v.14 no.1
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• pp.72-78
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• 1993

The application of time-resolved laser induced fluorescence spectroscopy (TRLIF) to the complexation studies of Eu(III) and Cm(III) with humic substances is described. Using this method, three different spectroscopic characteristics(excitation spectra, emission spectra, and lifetimes) of these aquo ions and their complexes can be directly measured. By observing shifts in the wavelength and changes in the lifetime and intensities of the fluorescence emission, the information on the complexation behavior of humic substances with these trivalent metal cations in an aqueous solution, as well as energy transfer mechanisms, can be obtained. In addition, this method allows precise spectroscopic quantification of the complexation processes at very low concentrations of both components.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 1991.10a
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• pp.63-67
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• 1991

Amorphous silicon films were deposited on glass, [100] single crystal silicon wafer with thermally grown silicon dioxide, and [100] silicon wafer substrates by Plasma Enhanced Chemical Vapor Deposition(with argon diluted silane source gas). Growth rate, UV optical band edge, and the hydrogen quantity in the amorphous silicon films have been investigated as a function of the preparation conditions by measuring film thickness, UV-absorbency, and FT-IR transmittance. The growth rate of the ${\alpha}$-Si:H films increases with increasing substrate temperture, flow rate and R.F. power density. The UV optical band edge shifts to blue with the increases in the deposition pressure. Increasing substrate temperature shifts the UV optical band edge of the films to red. Hydrogen quantity in the ${\alpha}$-Si:H films increases with an increases in the R.F. powr and decreases with an increase in the substrate temperature.

• Journal of the Korean Institute of Telematics and Electronics
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• v.25 no.8
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• pp.966-971
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• 1988

AES was used to study oxygen adsorption due to the oxygen exposure at 300\ulcorner temperature and segregation of impurities due to annealing on polycrystal copper surface. The intensity of peak of CuM2, 3VV and CuL3 VV increased with annealing time and the peak of CKLL increased after Ar ion bombardment. The effect of oxygen adsorption on copper surface at 300\ulcorner was verified by the decreased of peak of CuM2, 3VV and CuL3 VV as oxygen exposure increase. The binding energy of copper atoms gradualy shifts from 0.7eV to 1.5eV of copper atoms gradually shifts from 0.7eV to 1.5eV after a oxygen exposure. After the oxygen exposure, the width at half the height of CuM2, 3VV is larger 2V*C/S by the effect of chemical liaison of the copper aton with oxygen atom.

• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.2937-2942
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• 2012

We have theoretically investigated the magnetic properties of N-confused porphyrin (NCP), tetraphenyl-N-confused porphyrin (TPNCP) and their substituted derivatives with O, S and Se heteroatoms (2ONCP, 2STPNCP, 2SeNCP, 2OTPNCP, etc.) by using DFT method. In the minimum energy structures of the 2OTPNCP, the two couples opposite phenyl substitutes are staggered. In the case of TPNCP, 2STPNCP and 2SeTPNCP, two phenyls being respectively close to or opposite to N-confused pyrrole are found to be pointed the same direction, whilst others are in the opposite direction. Based on the equilibrium structures, the $^1H$ chemical shifts and nucleus-independent chemical shifts (NICS) are calculated in this paper. The ${\pi}$ current density being induced by the tridimensional perpendicular magnetic field transmits the inner section of the pyrrole segments for NCP and TPNCP. As for their substituted derivatives with O, S and Se atoms, the current path passes through the outer section of the two heterorings. The NICS values at the ring critical points of the heterorings are much lower (in absolute value) than those of which is at the center of an isolated pyrrole molecule. The $^1H$ NMR for ${\beta}H$ atoms of the heterorings decreases from O, S to with Se.

• Bulletin of the Korean Chemical Society
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• v.14 no.5
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• pp.561-567
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• 1993

The twelve macrocycle (L) complexes of cadmium(II) nitrate have been synthesized: $CdL(NO_3)_2$. All the complexes have been indentified by elemental analysis, electric conductivity measurements, IR and NMR spectroscopic techniques. The molar electric conductivities of the complexes in water and acetonitrile solvent were in the range of 236.8-296.1 $cm^2{\cdot}mol^{-1}{\cdot}ohm^{-1}$ at 25$^{\circ}$C. The characteristic peaks of macrocycles affected from Cd(II) were shifted to lower frequencies as compared with uncomplexed macrocycles. A complex with 1,4,8,11-tetrakis(methylacetato)-1,4,8,11-tetraaza cyclodecane (L4) exhibited two characteristic bands such as strong stretching (1646 $cm^{-1})$, and weaker symmetric stretching band (1384 $cm^{-1})$. NMR studies indicated that all nitrogen donor atoms of macrocycles have greater affinity to cadmium(II) metal ion than do the oxygen atoms. The $^{13}$C-resonance lines of methylene groups neighboring the donor atom such as N and S were shifted to a direction of high magnetic field and the order of chemical shifts were $L_1 < L_2 < L_3 < L_6 < L_4$. Also the chemical shifts values were larger than those of methylene groups bridgeheaded in side-armed groups. This result seems due to not only the strong interaction of Cd(Ⅱ) with nitrogen donors according to the HSAB theory, but weak interaction of Cd(Ⅱ) and COO- ions or sulfur which is enhanced by the flexible methylene spacing group in side-armed groups. Thus, each additional gem-methyl pairs of L_3, L_4\;and\; L_6$ macrocycles relative to $L_1, L_2,\;and\;L_5$ leads to an large enhancement in Cd(II) affinity. ^{13}C$-NMR spectrum of the complex with $L_{12}$ (1,5,9,13-tetracyclothiacyclohexadecane-3,11-diol) reveals the presence of two sets of three resonance lines, and intensities of the each resonance line have the ratio of 1 : 2 : 2. This molecular conformation is predicted as structure of tetragonal complex to be formed by coordinating two sulfur atoms and the other two sulfur atoms which is affected by OH-groups.

• Journal of the Korean Magnetic Resonance Society
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• v.1 no.2
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• pp.79-94
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• 1997

The solution structure of bovine pancreatic trypsin inhibitor(BPTI) has been refined by NMR chemical shift data of C${\alpha}$H using classical molecular dynamics simulation. The structure dependent part of the observable chemical shift was modeled by ring current effect, magnetic anisotropy effect from the nearby groups, whereas the structure independent part was replaced with the random coil shift. A new harmonic function derived from the differences between the observed and calculated chemical shifts was added into physical force field as an pseudo potential energy term with force constant of 250 kJmol-1 ppm-2. During the 1.5 ns molecular dynamics simulation with chemical shift restraints BPTI has accessed different conformation space compared to crystal and NOE driven structure.

• Bulletin of the Korean Chemical Society
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• v.15 no.3
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• pp.198-204
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• 1994

Chemical shifts in aqueous sodium dodecylsulfate(SDS) micellar solution solublizing phenol, catechol, resorcinol, hydroquinone have been measured to investigate solubilization properties. Proton nuclear magnetic resonance frequencies of solubilizates as well as those of the ${\alpha}$-methylene, middle methylene and terminal methyl of SDS shift linearly as a function of solubilizate concentration. From the plots of observed chemical shift (v) vs solubilizate concentration, slope (a) and solubilizate free chemical shift ($v_0$) are obtained. They are very informative to solubilization site of the systems. Catechol and phenol solubilized SDS and catechol solubilized dodecylpyridinium chloride(DPC), dodecyltrimethylammonium bromide(DTAB) systems are studied using the same method to compare head group effect and middle methylene proton signal splitting. It is proposed that phenol and catechol are inserted into micellar interior and the number of methylenes assigned to the higher field peaks is 5.0${\pm}$0.5.

• Korean Journal of Environmental Agriculture
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• v.12 no.2
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• pp.169-175
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• 1993

O-Ethyl S-methyl ethylphosphonothioate was studied for chemical and metabolic oxidation using $^{31}P-NMR$ analyses. The chemical shifts of O-ethyl ethylphosphonic acid (2) which is one of major metabolites were changed with the variation of oxidation systems. $^{31}P-NMR$ chemical shifts of 2 were observed at 40.15ppm from oxidaton by MCPBA, 30.98 ppm by MMPP, 29.31 ppm from in vitro rat liver microsomal oxidation, and 29.10 ppm from in vivo metabolism in houseflies. $^{31}P-NMR$ chemical shift of 2 in two different solvents such as deutero-chloroform and deuterium oxide were observed at 30.70 ppm and 40.15 ppm, respectively. And those of the metabolites were also observed at around 30 ppm under the conditions of pH 3, 5.6 and 14 and 47.91 ppm under pH 1 which is a strong acidic condition. It could be explained that the ionized form of 2 should have greater shielding effect on phosphorus atom and hence shows upfield chemical shift in polar solvents and alkaline conditions. On the other hand, a protonated form under organic solvents and the strong acidic condition should have less shielding effect than its ionized form, shifting the peak downfield.

• Journal of the Korean Chemical Society
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• v.21 no.4
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• pp.256-261
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• 1977

The NMR spectrum of newly synthesized compound, trans-2-butenedial bishydrazone is analyzed. It is found that each peak in the AA'BB' spectrum of the compound is consisted of two lines and internal check cannot be accomplished by the usual analytical procedure. Correct line positions are obtained by varying gradually all the parameters, ${\delta}$, K, M, N, L so that the mid points of the doublets may approach observed line positions and the chemical shifts and the coupling constants of the compound are obtained from the result.

• Bulletin of the Korean Chemical Society
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• v.23 no.12
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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.