• Bulletin of the Korean Chemical Society
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• 제19권4호
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• pp.471-475
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• 1998

Phase shift spectroscopy is applied to Eu(Ⅲ) luminescence from $Eu^{3+}$-exchanged Y zeolite. The phase shift and intensity modulation of luminescence following intensity-modulated excitation are measured as a function of modulation frequency and they are fitted into a double exponential decay. The fast decay component, compared with the slow one, has narrower spectral bandwidth and is emitted from the $Eu^{3+}$ that has more polar and definite environment with higher symmetry and that interacts more easily with hydrated water molecules. The fast decay component is attributed to $Eu^{3+}$ at site Ⅱ' while the slow one to $Eu^{3+}$ at sites Ⅰ' and Ⅰ.

• 한국자기공명학회논문지
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• 제22권4호
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• pp.125-131
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• 2018

Chemical shift perturbation (CSP) is a simple NMR technique for studying binding of a protein to various ligands. CSP is the only technique that can directly provide both a value for the dissociation constant and a binding site from the same set of measurements. To accurately analyze the CSP data, the exact binding mode such as multiple binding, should be carefully considered. In this review, we analyzed systematically the CSP data with multiple modes. This analysis might provide insight into the mechanism on how proteins selectively recognize their target ligands to achieve the biological function.

• Bulletin of the Korean Chemical Society
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• 제19권8호
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• pp.847-851
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• 1998

13C, 15N, and 29Si NMR chemical shifts have been computed for selected X-substituted silatranes (X=Cl, F, H, CH3) using Gauge-Including Atomic Orbitals (GIAO) and Continuous Set of Gauge Transformations (CSGT) at the Hartree-Fock level of theory. The isotropic 13C chemical shifts are largely insensitive to substituent-induced structural changes. In this study, the isotropic 13C chemical shifts GIAO and CSGT calculations at the HF/6-31G and HF/6-31G* levels are sufficiently accurate to aid in experimental peak assignments. The isotropic 13C chemical shifts X-substituted silatranes at HF/6-31G* level are approximately 4 ppm different from the experimental values. In contrast, the isotropic 15N and 29Si chemical shifts and the chemical shielding tensors are quite sensitive to substituent-induced structural changes. These trends are consistent with those of the experiment. The 15N chemical shift parameters demonstrate a very clear correlation with Si-N distance, especially when we use the polarization function. Changes in anisotropy, 3a as well as in the 15N isotropic chemical shifts are due primarily to changes in the value of a.. But in case of "Si the correlations are not as clean as for the 15N chemical shift.

• Korean Chemical Engineering Research
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• 제54권6호
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• pp.734-745
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• 2016

This review article described the electrochemical Frumkin, Langmuir, and Temkin adsorption isotherms of over-potentially deposited hydrogen (OPD H) and deuterium (OPD D) for the cathodic $H_2$ and $D_2$ evolution reactions (HER, DER) at Pt, Ir, Pt-Ir alloy, Pd, Au, and Re/normal ($H_2O$) and heavy water ($D_2O$) solution interfaces. The Frumkin, Langmuir, and Temkin adsorption isotherms of intermediates (OPD H, OPD D, etc.) for sequential reactions (HER, DER, etc.) at electrode/solution interfaces are determined using the phase-shift method and correlation constants, which have been suggested and developed by Chun et al. The basic procedure of the phase-shift method, the Frumkin, Langmuir, and Temkin adsorption isotherms of OPD H and OPD D and related electrode kinetic and thermodynamic parameters, i.e., the fractional surface coverage ($0{\leq}{\theta}{\leq}1$) vs. potential (E) behavior (${\theta}$ vs. E), equilibrium constant (K), interaction parameter (g), standard Gibbs energy (${\Delta}G_{\theta}{^{\circ}}$) of adsorption, and rate (r) of change of ${\Delta}G_{\theta}{^{\circ}}$ with ${\theta}$ ($0{\leq}{\theta}{\leq}1$), at the interfaces are briefly interpreted and summarized. The phase-shift method and correlation constants are useful and effective techniques to determine the Frumkin, Langmuir, and Temkin adsorption isotherms and related electrode kinetic and thermodynamic parameters (${\theta}$ vs. E, K, g, ${\Delta}G_{\theta}{^{\circ}}$, r) at electrode/solution interfaces.

• Bulletin of the Korean Chemical Society
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• 제19권8호
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• pp.836-840
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• 1998

The intrinsic and equilibrium isotope effects on the 13C NMR chemical shift of the cyclooctanone-2-D were investigated. Equilibrium constants and changes in the free energies, enthalpy, entropy, which are derived from the temperature dependence of the isotope shifts, are reported for this isotopomer.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2004년도 하계종합학술대회 논문집(2)
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• pp.517-520
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• 2004

Organosilicate films are promising porous low-dielectric materials, which can replace the silicon dioxide films. It was researched that organosilicate films have two different chemical shifts according to the increase of the flow rate ratio. There are the red shift due to the electron deficient substitution group, and the blue shift of the electron rich substitution group. Among these chemical shifts, the blue shift from $1000 cm^{-1}$ to $1250 cm^{-1}$ was related with the formation of pores. The methyl radicals of the electron-rich substitution group terminate easily the Si-O-Si cross-link, and the Si-O-C cage-link near $1057 cm^{-1}$ is originated from the cross-link breakdown due to much methyl radicals.

• 대한화학회지
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• 제26권2호
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• pp.99-106
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• 1982

1-아세틸-1-메틸-2-시클로펜텐 화합물의 케톤 Chromophore를 나트릴, 카르보시산, 아미드 등의 group으로 대치하여 이들의 광화학반응을 검토한 결과 케튼 Chromophore에서 볼 수 있는 1,3-Acyl shift나 ODPM 반응은 일어나지 않았고 광화학적 중합 및 환원반응등 Chromophore를 변화시키므로서 광화학반응에 큰 변화를 보여주었다. 1-Cyano-1-methyl-2-cyclohexene의 경우도 Ketone chromophore와 비교하여 광화학 반응을 검토하였다.

• Bulletin of the Korean Chemical Society
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• 제24권7호
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• pp.971-974
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• 2003

By utilizing singular value decomposition (SVD) and shift averaged Harr wavelet transform (WT) with a set of Daubechies wavelet coefficients (1/2, -1/2), a method that can simultaneously eliminate an unwanted large solvent peak and noise peaks from NMR data has been developed. Noise elimination was accomplished by shift-averaging the time domain NMR data after a large solvent peak was suppressed by SVD. The algorithms took advantage of the WT, giving excellent results for the noise elimination in the Gaussian type NMR spectral lines of NMR data pretreated with SVD, providing superb results in the adjustment of phase and magnitude of the spectrum. SVD and shift averaged Haar wavelet methods were quantitatively evaluated in terms of threshold values and signal to noise (S/N) ratio values.

• Bulletin of the Korean Chemical Society
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• 제21권12호
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• pp.1233-1238
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• 2000

$Mo/{\gamma}-Al_2O_3catalysts$ modified with Fe, Co, and Ni were prepared by impregnation method and catalytic activity for water gas shift reaction was examined. The optimum amount of Mo loaded for the reaction was 10 wt% $MoO_3$ to ${\gamma}-Al_2O_3.$ The catalytic activity of $MoO_3/{\gamma}-Al_2O_3was$ increased by modifying with Fe, Co, and Ni in the order of Co${\thickapprox}$ Ni > Fe. The optimum amounts of Co and Ni added were 3 wt% based on CoO and NiO to 10 wt% $MoO_3/{\gamma}-Al_2O_3$, restectively. The TPR (temperature-programmed reduction) analysis revealed that the addition of Co and Ni enganced the reducibility of the catalysts. The results of both catalytic activity and TPR experiments strongly suggest that the redox property of the catalyst is an important factor in water gas shift reaction on the sulfided Mo catalysts, which could be an evidence of oxy-sulfide redox mechanism.

• Bulletin of the Korean Chemical Society
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• 제12권5호
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• pp.574-582
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• 1991

The CO molecules adsorbed on Ni(111) surface is studied in the cluster approximation employing EH method with self-consistent charge iteration. The effect of CO coverage is simulated by allowing the variation of valence state ionization potentials of each Ni atom in model cluster according to the self-consistent charge iteration method. The CO coverage dependent C-O stretching frequency shift, adsorption site conversion, and metal work function change are attributed to the charge transfer between metal surface and adsorbate. For CO/Ni(111) system, net charge transfer from Ni surface to chemisorbed CO molecules makes surface Ni atoms be more positive with increasing coverage, and lowers Ni surface valence band. This leads to a weaker interaction between metal surface valence band and Co $2{\pi}^{\ast}$ MO, less charge transfer to a single CO molecule, and the bule shift of C-O stretching frequency. Further increase of coverage induces the conversion of 3-fold site CO to lower coordination site CO as well as the blue shift of C-O stretching frequency. This whole process is accompanied by the continuous increase of metal work function.