• Bulletin of the Korean Chemical Society
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• v.13 no.4
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• pp.363-367
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• 1992

The crystal structure of (1,3,6,9,11,14-hexaazatricycol[12.2.1.$1^{6,9}$]octadecane)copper(Ⅱ) perchlorate, Cu($C_{12}H_{26}N_6$)$(ClO_4)_2$, has been determined by the X-ray diffraction methods. The crystal data are as follows: Mr=516.9, triclinic, ${\alpha}=8.572\;(2)$, b=8.499 (3), c=15.204 (3) ${\AA}$, ${\alpha}=80.42\;(5),\;{\beta}=73.57\;(3),\;{\gamma}=69.82\;(4)^{\circ},\;V=994.2\;{\AA}^3,\;D_C=1.726\;gcm^{-3}$, space group $P{\tilde{1}},\;Z=2,\;{\mu}=21.27\;cm^{-1}&, F(000)=534 and T=297 K. The structure was solved by direct methods and refined by full-matrix least-squares methods to and R value of 0.081 for 1608 observed reflections measured with graphite-mono-chromated Mo Ka radiation on a diffractometer. There are two independent complexes in the unit cell. The two copper ions lie at the special positions (1/2, 0, 0) and (0, 1/2, 1/2)and each complex possesses crystallographic center of symmetry. Each Cu ion is coordinated to four nitrogen donors if the hexaazamacrotricyclic ligand and weakly interacts with two oxygen atoms of the perchlorate ions to form a tetragonally distorted octahedral coordination geometry. The Cu_N (sec), Cu_N(tert) and Cu_O coordination distances are 1.985 (14), 2.055 (14) and 2.757 (13) ${\AA}$ for the complex A and 1.996 (10), 2.040 (11) and 2.660 (13) ${\AA}$ for the complex B, respectively. The macrocycles in the two independent cations assume a similar conformation with the average r.m.s. deviation of 0.073 ${\AA}$. Two 1,3-diazacyclopentane ring moieties of the hexaazamacrotricyclic ligand are placed oppositely and almost perpendicularly to the square coordination plane of the ruffled 14-membered macrocycle. The secondary N atoms are hydrogen-bonded to the perchlorate O atoms with distances of 3.017 (23) and 3.025 (19) ${\AA}$ for the complexes A and B, respectively.

• Polymer(Korea)
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• v.32 no.3
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• pp.219-229
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• 2008

A pH sensitive ternary copolymer gel was synthesized in the presence of ethylene glycol dimethacrylate (EGDMA) as a crosslinking agent through radical polymerization of vinyl acetate (VA), acrylic acid (AA) and methyl acrylate(MA) with a weight ratio of 1 : 1.3 : 1. A number of experiments were carried out to determine the swelling behavior of the gel under a variety of pH conditions of the swelling medium. As the pH of the swelling medium was changed from 1.0 to 8.0 at $37^{\circ}C$, the gel showed a shift in the pH-dependent swelling behavior from Fickian (n=0.3447) to non-Fickian (n=0.9125). The resulting swelling parameters were analyzed using graphical and statistical methods. The results showed that the swelling of the gel was controlled by the pH of the medium, i.e. $n=n_o{\exp}(S_{C}pH)$, where n is the diffusion exponent, $n_o(=28.9645{\times}10^{-2})$ is the pre-exponential factor and $S_C$(=0.1417) is pH sensitivity coefficient. The swelling behavior of the gel was also examined in aliphatic alcohols. The results showed that the rate of swelling increased with increasing number of carbon atoms in the alcoholic molecular chain.

• Bulletin of the Korean Chemical Society
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• v.26 no.4
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• pp.609-613
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• 2005

The fragmentation patterns and ion-molecule reactions of two alkyn alcohols, 2-propyn-1-ol (HC≡$CCH_2$OH) and 2-methyl-3-butyn-2-ol (HC≡CC($CH_3)_2$OH), were investigated using Fourier transform mass spectrometry (FTMS). The most abundant fragment ions formed from the molecular ions were [M-H]$^+$ for 2-propyn-1-ol and [M-$CH_3]^+$ for 2-methyl-3-butyn-2-ol. The dehydrated ion, [M-$H_2O]^+$ was formed only from 2-propyn-1-ol in which $\alpha$ -hydrogen atoms were available for $\alpha,\;\alpha$ -elimination reaction. The protonated molecules were dissociated into [M+H-$H_2O]^+$ and [M+H-$C_2H_2]^+$ through dehydration and deacetylenylation processes. The formations of [M+H-$H_2O]^+$ and [M+H-$C_2H_2]^+$ from 2-methyl-3-butyn-2-ol were more favorable than those from 2-propyn-1-ol due to stabilization by two methyl groups at $\alpha$ -carbon. Ion-neutral complexes formed at long ion trapping time gave dehydrated and/or deacetylenylated ion products by further dissociation.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.16 no.3
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• pp.127-131
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• 2006

The efflorescence mechanism of ceramic bodies with different sintering temperature was studied by quantitative analysis for the effect of various metal ions and anions. SEM and EDS characterization for efflorescence formed on the surface of the ceramic body showed that the main components of the efflorescence were Ca and S atoms. Leaching concentrations of various metal ions and anions for the ceramic bodies prepared by wet mixing with pH 7 and pH 10 were evaluated by ICP and IC analysis. The results of leaching test showed that the concentration of Ca ion at pH 7 body was eight times more than that of pH 10 body. Ca-rich efflorescence was not formed on the surface of ceramic body which prepared at pH 10 and sintered over $1100^{\circ}C$.

• Journal of the Korean Chemical Society
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• v.67 no.5
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• pp.333-338
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• 2023

In this study, the H₂O reaction with SiO clusters was investigated using ab initio Monte Carlo simulations and density functional theory calculations. Three chemistry models, PBE1/DGDZVP (Model 1), PBE1/DGDZVP (Si atom), and aug-cc-pVDZ (O and H atoms), (Model 2) and PBE1/aug-cc-pVDZ (Model 3), were used. The average bond lengths, as well as the relative and reaction energies, were calculated using Models 1, 2, and 3. The average bond lengths of Si-O and O-H are 1.67-1.75 Å and 0.96-0.97 Å, respectively, using Models 1, 2, and 3. The most stable structures were formed by the H transfer from an H₂O molecule except for Si₃O₃-H₂O-1 cluster. The Si₃O₃ cluster with H₂O exhibited the lowest reaction energy. In addition, the Bader charge distributions of the Si_nO_n and (SiO)_n-H₂O clusters with n = 1-7 were calculated using Model 1. We determined that the reaction sites between H₂O and the SiO clusters possessed the highest fraction of electrons.

• Proceedings of the KIEE Conference
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• 1987.07a
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• pp.509-512
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• 1987

We report that the optimum substrate temperature to fabricate a-Si:H $n^+-p-p^+$ cell decreases with increasing the boron concentration in the Player. The results can be explained as the dependence of substrate temperature for the relaxation of silicon atoms and the bonded hydrogen concentration in the player.

• Bulletin of the Korean Chemical Society
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• v.16 no.5
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• pp.454-458
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• 1995

Inhibiting action of semicarbazide, thiosemicarbazide, sym. diphenylcarbazide towards corrosion of zinc in hydrochloric acid has been investigated. The rate of corrosion depends on the nature of the inhibitor and its concentration. The values of inhibition efficiency from, weight loss, thermometric measurements are in good agreement with those obtained from polarization studies. From the polarization studies, the inhibitors used act as mixed absorption type inhibitors, increased adsorption resulting from an increase in the electron density at the reactive C=S and C=O groups and N-atoms. The thermodynamic parameters of adsorption obtained using Bockris-Swinkels adsorption isotherm reveal a strong interaction of these carbazides on zinc surface.

• Bulletin of the Korean Chemical Society
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• v.21 no.5
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• pp.493-496
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• 2000

By use of the rotational distribution expression previously derived based on the collisional time correlation function formalism, the rotational distributions of $CO_2$ vibrational ground state (00°0) after collisions with hot H, D, or Cl atom have been constructed. Energy and rotational quantum number parameters which can characterize the rotational distributions are also calculated and compared with those deduced from the experimental distribution. The results from this work would be very useful in predicting the rotational distributions in the lower J region for which experimental data are not available due to the interference from the ambient $CO_2$.

• Bulletin of the Korean Chemical Society
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• v.19 no.5
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• pp.575-579
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• 1998

The 77 K luminescence and excitation spectra, and 298 K infrared and absorption spectra of $cis-{\Alpha}-[Cr(trien)Cl_2]Cl{\cdot}H_2O$ (trien=triethylenetetramine) have been measured. Ligand field electronic transitions due to spin-allowed and spin-forbidden are assigned. The zero-phonon line in the excitation spectrum splits into two components by $198\; cm^{-1}$, and the large $^2E_g$ splitting can be reproduced by the modern ligand field theory. It is confirmed that nitrogen atoms of the trien ligand have a strong σ-donor character, but chloride ligand has weak σ- and π -donor properties toward chromium(III) ion.

• Bulletin of the Korean Chemical Society
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• v.32 no.5
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• pp.1527-1533
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• 2011

The reaction of gas-phase atomic hydrogen with oxygen atoms chemisorbed on a silicon surface is studied by use of the classical trajectory approach. We have calculated the probability of the OH formation and energy deposit of the reaction exothermicity in the newly formed OH in the gas-surface reaction H(g) + O(ad)/Si${\rightarrow}$ OH(g) + Si. All reactive events occur in a single impact collision on a subpicosecond scale, following the Eley-Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability is dependent upon the gas temperature and shows the maximum near 1000 K, but it is essentially independent of the surface temperature. The reaction probability is also independent upon the initial excitation of the O-Si vibration. The reaction energy available for the product state is carried away by the desorbing OH in its translational and vibrational motions. When the initial excitation of the O-Si vibration increases, translational and vibrational energies of OH rise accordingly, while the energy shared by rotational motion varies only slightly. Flow of energy between the reaction zone and the solid has been incorporated in trajectory calculations, but the amount of energy propagated into the solid is only a few percent of the available energy released in the OH formation.