• Macromolecular Research
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• 제15권5호
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• pp.396-402
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• 2007

The dielectric properties and various pattern-forming states of dual-frequency material in a nematic phase, as well as its mixture containing low concentrations of reactive monomers, are reported. The dielectric relaxation behaviors of nematic MLC 2048 are presented and compared to its mixture containing both mesogenic and nonmesogenic reactive monomers. The sign-inversion frequency of the dielectric anisotropy was significantly shifted on the addition of small amounts of the reactive monomers. However, all three mixtures used in this study essentially exhibited the same field-induced instabilities at different frequencies and voltage domains of the applied electric field. A broad band of modulated states were found to exist above a critical voltage and within a voltage dependent frequency band in the vicinity of the sign-inversion frequency, $f_I$, of the dielectric anisotropy. As the $f_I$ of the mixtures shifted, so did the bands of the modulated state of the different mixtures and the temperatures, which were well matched with the measured $f_I$ value.

• Bulletin of the Korean Chemical Society
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• 제14권6호
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• pp.740-743
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• 1993

By considering both electron-electron and electron-lattice interactions, the effect of charge transfer on the bond structure and electronic states of $C_{60}$ is studied without configuration limitation. The results show that the electron-electron interaction does not eliminate the layer structure of the bond distortion and the self-trapping of transferred electrons. For charged ${C_{60}}^{2-}$, there exist two localized electronic states, which possess laminar wave functions, and four nonequivalent groups of carbon atoms, which induce a fine-structure in the NMR spectrum line.

• Bulletin of the Korean Chemical Society
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• 제13권4호
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• pp.429-440
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• 1992

The second order ab initio effective valence shall Hamiltonian ($H^v$) which is based on quasidegenerate many-body perturbation theory is applied to the SiH, PH, and their positive ions. A singie Hv computation for the neutral molecule is used for a whole set of valence states of a molecule and its ion simultaneously. The low-lying valence state potential energy curves of SiH, PH and their positive ions are computed. And various spectroscopic constants of the low-lying bound valence states are determined from the potential energy curves. The $H^v$ results are found to be in good agreement with other theoretical and experimental data.

• Bulletin of the Korean Chemical Society
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• 제14권4호
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• pp.497-499
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• 1993

Irradiation of 4-biphenylyl-4-methyl-2-cyclohexenone (5) in benzene or methanol produced trans-6-biphenylyl-5-methylbicyclo[3,1,0]hexan-2-o ne (5a) and 3-biphenylyl-4-methylcyclohex-2-enone (5b). Electronic configurations of the excited states for 5a and 5b were assigned as n, ${\pi}^*$ and ${\pi}$, ${\pi}^*$ triplet states respectively. Irradiation of 4-methyl-4(${\beta}$-naphthyl)-2-cyclohexenone in benzene or methanol gave 4-methyl-3-(${\beta}$ -naphthyl)-2-cyclohexenone (6a), which is thought to arise from ${\pi}$, ${\pi}^*$ triplet state.

• Bulletin of the Korean Chemical Society
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• 제19권5호
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• pp.539-544
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• 1998

A new theoretical method, named the SCF-DWB-IOS approximation, is suggested to investigate the vibrational predissociation of triatomic van der Waals complexes. The meta stable vibrational excited states are described with SCF (self-consistent-field) approximation and the fragmented diatomic continuum states are determined by using IOS (infinite order sudden) approximation. The dissociation process itself is studied by using DWB (distorted wave Born) approximation. As a test case, the predissociation rates, rotational state distributions of products, and the lifetimes of vibrationally excited states of $Ne-I_2$ are all computed which are in reasonable agreements with other theoretical and/or experimental results. The suggested SCF-DWB-IOS approximation scheme is found to be a very simple but efficient theoretical tool to investigate the vibrational predissociation dynamics of small van der Waals complexes.

• Bulletin of the Korean Chemical Society
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• 제14권2호
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• pp.262-265
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• 1993

Conformational free energy calculations using an empirical potential function and a hydration shell model (program CONBIO) were carried out on antifungal agent fluconazole in the unhydrated and hydrated states. The initial geometry of fluconazole was obtained from two minimized fragments of it using a molecular mechanics MMPMI and followed by minimizing with a semiempirical AM1 method. In both states, the feasible conformations were obtained from the calculations of conformational energy, conformational entropy, and hydration free energy by varying all the torsion angles of the molecule. The intramolecular hydrogen bonds of isopropyl hydroxyl hydrogen and triazole nitrogens and the structural flexibility are of significant importance in stabilizing the conformations of fluconazole in both states. Hydration is proved to be one of the essential factors in stabilizing the overall conformation in aqueous solution. Two F atoms of phenyl ring are not identified as an essential key in determining the stable conformations and may be responsible for the interaction with the receptor of fluconazole.

• Bulletin of the Korean Chemical Society
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• 제24권3호
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• pp.265-266
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• 2003

• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.247-249
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• 1991

• International Journal of Aeronautical and Space Sciences
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• 제17권4호
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• pp.455-466
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• 2016

Chemical-kinetic parameters of the equilibrium constants to evaluate the reverse rate coefficients in the shock layer of a blunt body and the expanding flows are derived for the temperature range from 300 K to 20,000 K. The expanded equilibrium constants for the chemical reactions of the dissociation, ionization, associative ionization, and neutral and charge exchange reactions of the atmospheric species and carbon materials are proposed in the present work. In evaluating the equilibrium constants, the inter-nuclear potential energies of the molecular species are calculated by the analytical potential function of the Hulburt-Hirschfelder model, and the parameters of the analytical model are determined from the semi-classically calculated RKR potentials. The electronic states and energies of the atoms are calculated by the electronic energy grouping model, and the rovibrational states and energies of each electronic states of the molecules are evaluated by the WKB method. The expanded equilibrium constants for 31 types of the reactions are provided for the best curve-fit functions, and the recombination reaction rate coefficients evaluated from the present equilibrium constants are compared with existing measured values.

• 한국표면공학회지
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• 제35권6호
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• pp.383-390
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• 2002

To investigate behaviors of Ti and O elements and microstructures of anodic titanium oxide films, the films were prepared by anodizing pure titanium in $H_2$S $O_4$, $H_3$P $O_4$, and $H_2O$$_2$ mixed solution at 180V. The microstructures and chemical states of the elements were analyzed using SEM, X-ray mapping, AFM, XRD, XPS (depth profile). The films formed on a titanium substrate showed porous layers which were composed of pore and wall, And with increasing anodizing time a hexagonal shape of cell structures were dominant and solace roughness increased. From the XRD result the structure of the Ti $O_2$ layer was anatase type of crystal on the whole. In the XPS spectra it was found that Ti and O were chemically binded in forms of Ti $O_2$, TiOH, $Ti_2$ $O_3$ at Ti 2p, and Ti $O_2$, $Ti_2$ $O_3$, $P_2$ $O_{5}$, S $O_4^{2-}$ at O ls respectively. Concentration of Ti $O_2$ decreased as the depth increased from the surface of the oxide film towards the substrate, but to the contrary concentrations of TiOH and $Ti_2$ $O_3$ increased.d.