• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.130-137
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• 1991

The following new cryptand 221 complexes of lanthanides(Ⅲ) and dioxouranium(Ⅵ) nitrate have been synthesized: $(Ln(C_{16}H_{32}N_2O_5)(H_2O)_2(NO_3)_3\ and \((UO_2)_2(C_{16}H_{32}N_2O_5)(H_2O)_4(NO_3)_4$. These complexes have been identified by elemental analysis, moisture titration, conductivity measurements and various spectroscopic techniques. The proton and carbon-13 NMR as well as calorimetric measurements were used to study the interaction of cryptand 221 with La(Ⅲ), Pr(Ⅲ ), Ho(Ⅲ) and $UO_2(Ⅱ)$ ions in nonaqueous solvents. The bands of metal-oxygen atoms, metal-nitrogen atoms and O-U-O in the IR spectra shift upon complexation to lower frequencies, and the vibrational spectra ({\delta}NMN$) of metal-amide complexes in the crystalline state exhibit lattice vibrations below 300 $cm^{-1}$. The NMR spectra of the lanthanides(Ⅲ) and dioxouranium(Ⅵ) nitrate complexes in nonaqueous solvents are quite different, indicating that the ligand exists in different conformation, and also the $^1H$ and $^{13}C-NMR$ studies indicated that the nitrogen atom of the ring has greater affinity to metal ions than does the oxygen atom, and the planalities of the ring are lost by complexation with metal ions. Calorimetric measurements show that cryptand 221 forms more stable complexes with $La^{3+}$ and $Pr^{3+}$ ions than with $UO^{22+}$ ion, and $La^{3+}/Pr^{3+}$ and $UO^{22+}/Pr^{3+}$ selectivity depends on the solvents. These changes on the stabilities are dependent on the basicity of the ligand and the size of the metal ions. The absorption band (230-260 nm) of the complex which arises from the direct interaction of macrocyclic donor atoms with the metal ion is due to n-{\delta}*$ transition and also that (640-675 nm) of $UO^{22+}$-cryptand 221 complex, which arises from interaction between two-dioxouranium(Ⅵ) ions in being out of cavity of the ligand ring is due to d-d* transition.

• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3391-3396
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• 2012

Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the time-dependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2D-IR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.

• Advances in concrete construction
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• v.9 no.3
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• pp.301-312
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• 2020

This research deals with the study of the orthotropic vibrational features of single-walled carbon nanotubes according to Kelvin's model and to check the accuracy of the models, the results have been compared with earlier modeling/simulations. Obtaining rough approximations of the natural frequencies of CNTs using continuum equations are still a common procedure, even at high harmonics. The effects of different physical and material parameters on the fundamental frequencies are investigated for zigzag and chiral single-walled carbon nanotubes invoking Kelvin's theory. By using nonlocal Kelvin's model, the fundamental natural frequency spectra for two forms of single-walled carbon nanotubes (SWCNTs) have been calculated. The influence of frequencies with nonlocal parameters and bending rigidity are investigated in detail for these tubes. Computer software MATLAB is utilized for the frequencies of SWCNTs and current results shows a good stability with comparison of other studies.

• Electrical & Electronic Materials
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• v.7 no.6
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• pp.473-480
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• 1994

The electron tunnel effect in polvimide LB films sandwiched between metal electrodes has been investigated in the present work by a study of both the elastic and inelastic tunneling components. By the results of elastic tunneling experiments in Au/Pl/Au tunneling junction, we can judge the height and thickness of tunnel barrier. The inelastic current in Inelastic Electron Tunneling Spectroscopy(IETS) is due to the interaction of the tunneling electron with the vibrational modes of the molecular species in the barrier. Measurements are done on Au/PI/Pb tunneling junctions. The spectra obtained are the second derivatives of the current-voltage characteristics of these junctions : specifically, d$^{2}$1/dV$^{2}$ as a function of voltage V. Because the energies measured by IETS can be directly compared to those measured by infrared and Raman spectroscopy, IR-RAS spectroscopy also measured for reference.

• Journal of the Korean Society of Industry Convergence
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• v.14 no.3
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• pp.101-104
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• 2011

In this study, the experiments for surface enhancement of silver surfaces were done, where we checked the characteristics of silver surfaces made by Tollen's method. The surface enhancement of Quinoline was analyzed by three kind of silver mirror substrates. The assignments of the vibrational bands shown in SERS spectra are given based on both literature and the semi-empirical calculations at the PM3 methods. Finally, we deduced that the adsorption orientation of quinoline was little tilted flat to the silver mirror surfaces by using of the surface selection rules.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 1998.04a
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• pp.504-509
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• 1998

A new method is proposed for the isolation of resonances from scattered waves for acoustic wave resonance scattering problems. The resonance scattering function consisting purely of resonance information is defined. Acoustic wave scattering from a variety of submerged bodies is numerically analyzed. The classical resonance scattering theory (RST) and the new method compute identical magnitude of the resonance from each scattered partial wave, however, the phases are significantly different. The exact .pi.-radians phase shifts through the resonance and anti-resonance show that the proposed method properly extracts the vibrational resonance information of the scatterer. Due to the difference in the phase of each, partial wave, the new method and RST generate different total resonance spectra.

• Journal of the Korean Applied Science and Technology
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• v.11 no.1
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• pp.33-37
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• 1994

In this research, (3-alkyl benzimidazalium)-TCNQ complexes were synthesized to obtain the necessary components for Langmuir-Blodgett Technique. (3- Alkyl benzimidazolium)-TCNQ complexes were prepared by the reaction of LiTCNQ with 3-alkyl benzimidazolium bromides and the products were confirmed by elemental analysis. FT-IR, UV-Visible spectroscopies. FT-IR spectra of (3-alkyl benzimidazolium) TCNQ(1:2) complexes were characterized by a broad band with a maximum at about $2900cm^{-1}$ appears and were ascribed to electronic rather than vibrational absorption.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.620-624
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• 2004

Optical emission studies were performed to investigate thermal and dynamical properties of a plume produced by laser ablation of a graphite target in a nitrogen atmosphere. Experimental spectra of $C_2(d^3{\Pi}_g{\to}a^3{\Pi}_u$, ${\Delta}_V$=1) and CN ($B^2{\Sigma}^+{\to}X^2{\Sigma}^+,{\Delta}_V=0)$ were simulated to obtain the vibrational and rotational temperatures of the electronically excited species at various laser fluences and distances from the target. The spectroscopic temperatures of both molecules were found to be nearly independent of the laser fluence. The temperature of CN molecules was peaked in the middle of the plume while that of $C_2$decreased with increase in the distance. At a given distance, the temperature of CN molecules was clearly higher than that of $C_2$.

• Journal of Photoscience
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• v.6 no.4
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• pp.157-158
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• 1999

The conformational studies of glycinemethylester have been carried out by the ab initio method. We have optimized the geometries of glycinemethylester at various levels of sophisticated for electron exchange and correlation within MP2 level. The scale factors of glycinemethylester were used to obtain the scaled ab initio force field of the minimum energy conformer of it, which was used to predict the vibrational frequencies and their potential energy distribution. The Raman spectra of the glycinemethylester were compared with the observed one and the other calculated with HF/6-3IG level.

• Bulletin of the Korean Chemical Society
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• v.26 no.1
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• pp.151-156
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• 2005

The conformational dynamics of heme pocket, a small vacant site near the binding site of heme proteins -myoglobin (Mb) and hemoglobin (Hb), was investigated after photolysis of carbon monoxide from MbCO and HbCO in D$_2$O solution at 283 K by probing time-resolved vibrational spectra of photolyzed CO. Two absorption bands, arising from CO in the heme pocket, evolve nonexponentially in time. The band at higher energy side blue shifts and broadens with time and the one at lower energy side narrows significantly with a negligible shift. These spectral evolutions are induced by protein conformational changes following photolysis that modify structure and electric field of heme pocket, and ligand dynamics in it. The conformational changes affecting the spectrum of photolyzed CO in heme pocket likely modulates ligand-binding activity.