• Bulletin of the Korean Chemical Society
• /
• v.32 no.5
• /
• pp.1745-1747
• /
• 2011

• Journal of the Korean Chemical Society
• /
• v.55 no.3
• /
• pp.385-391
• /
• 2011

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-$(H_2O)_2$ complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states ($S_1$ and $T_1$) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond $O_1-H_2{\cdots}O_3-H$ of the three hydrogen bonds is strengthened in $S_1$ and $T_1$ states. In contrast, the hydrogen bond $O_5-H_6{\cdots}O_1-H$ is weakened in $S_1$ and $T_1$ states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond $O_1-H_2{\cdots}O_3-H$ strengthening in both the $S_1$ and $T_1$ states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-$(H_2O)_n$.

• Applied Chemistry for Engineering
• /
• v.17 no.3
• /
• pp.274-279
• /
• 2006

To synthesize ZnO colloidal solution by a sol-gel process, zinc acetate ($C_{4}H_{6}O_{4}Zn{\cdot}2H_{2}O{\cdot}0.2\;mol$) and lithium hydroxide ($LiOH{\cdot}H_{2}O{\cdot}0.14\;mol$) in the ethanol were added to the solution containing a dispersing agent, hydroxypropyl cellulose (HPC). The nanosize and physical shape of the synthesized ZnO particles were determined by HPC acting as the dispersing agent. Nanosized ZnO particles were also obtained by a precipitation method based on zinc-2-ethylhexagonate. The precipitates were characterized by DLS, XRD, FE-SEM, and UV-vis. As the results, the ZnO colloids tend to self-assemble into a well-ordered hexagonal close-packed structure. The ZnO nanoparticles have an average diameter of nearly 40 nm with a narrow size distribution.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.10
• /
• pp.3407-3412
• /
• 2012

The Ti incorporation at Fe-site in the double perovskite lattice of $Sr_2FeNbO_6$ (SFNO) system is studied. The Ti concentration optimization yielded an efficient photocatalyst. At an optimum composition of Ti as x = 0.07 in $Sr_2Fe_{1-x}Ti_xNbO_6$, the photocatalyst exhibited 2 times the quantum yield for photolysis of $H_2O$ in presence of $CH_3OH$, than its undoped counterpart under visible light (${\lambda}{\geq}420nm$). Heavily Ti-doped $Sr_2Fe_{1-x}Ti_xNbO_6$ lattice exhibited poor photochemical properties due to the existence of constituent impurity phases as observed in the structural characterization, as well as deteriorated optical absorption. The higher electron-density acquired by n-type doping seem to be responsible for the more efficient charge separation in $Sr_2Fe_{1-x}Ti_xNbO_6$ (0.05 < x < 0.4) and thus consequently displays higher photocatalytic activity. The Ti incorporated structure also found to yield stable photocatalyst.

• The Bulletin of The Korean Astronomical Society
• /
• v.36 no.2
• /
• pp.145.2-145.2
• /
• 2011

We present the results of simultaneous observations of SiO v = 1, 2, J = 1-0, $^{29}SiO$ v = 0, J = 1-0, and $H_2O$ $6_{16}-5_{23}$ maser lines toward 152 known $H_2O$-only maser sources (the sources which are previously detected only in the 22 GHz $H_2O$ maser emission) using Yonsei and Tamna 21-m radio telescopes of the Korean VLBI Network from 2009 June to 2011 January. Both SiO and $H_2O$ maser emission were detected from 62 sources giving a detection rate of 40.8 %. SiO-only maser emission was detected from 27 sources, while $H_2O$-only maser was detected from 22 sources. We have identified 19 new detections of SiO maser emission for previous non-detection sources and 51 new detections of SiO maser for previously not observed sources. Characteristics of all observed sources in the IRAS two-color diagram is investigated including their evolutionary sequence and mutual relations between SiO and $H_2O$ maser emission. These observational results will be useful for statistical study of asymptotic giant branch (AGB) stars and future VLBI observation.

• Applied Chemistry for Engineering
• /
• v.9 no.4
• /
• pp.585-590
• /
• 1998

Fibrous $Na_xTi_nO_{2n+1}$ whisker was prepared by $H^+/Na^+$ ion-exchange on layered hydrous titanium dioxide ($H_2Ti_4O_9{\cdot}nH_2O$). The ion-exchange reaction was proceeded at 0.5~2.0 M NaOH solution. In the ion-exchange at 2.0 M NaOH solution, 73% of sodium was exchanged and the prepared $Na_xTi_nO_{2n+1}$ whisker was a fibrous crystal of about $10{\sim}20{\mu}m$ of length and about $0.7{\mu}m$ of diameter. The phase transition of the ion-exchange phases identified by the thermal analysis. The result showed that the $Na_xTi_nO_{2n+1}$ whisker was decomposed into $Na_2Ti_6O_{13}$ and $TiO_2$ in the temperature of $200{\sim}600^{\circ}C$.

• Journal of the Korean Chemical Society
• /
• v.20 no.1
• /
• pp.19-34
• /
• 1976

The crystal structure of sodium sulfisoxazole hexahydrate, $C_{11}H_{12}N_3O_3SNa{\cdot}6H_2O$,has been determined by X-ray diffraction method. The compound crystallizes in the monoclinic space group $$P2_1}c$$ with a = 15.68(3), b = 7.70(2), c = 17.94(4)${\AA}$, ${\beta}$ = $118(2)^{\circ}$ and Z = 4. A total of 1717 observed reflections were collected by the Weissenberg method with $CuK{\alpha}$ radiation. Structure was solved by heavy atom method and refined by block-diagonal least-squares methods to the R value of 0.14. The conformational angle formed by the S-C(l) bond with that of N(2)-C(7), when the projection in taken along the S-N(2), is $73^{\circ}.$ The benzene ring is planar and makes an angle of $60^{\circ}$ with the plane of the isoxazole ring, which is also planar. The sodium atom has a distorted octahedral coordination of N(l) and five oxygen atoms from hydrate molecules. Sodium sulfisoxazole hexahydrate shows fourteen different hydrogen bondings in the crystal. These are six $O-H{\cdots}O-H bonds, three $O-H{\cdots}O$ bonds, two $O-N{\cdots}N,$ one $N-H{\cdots}O,O-H{\cdots}N,N-H{\cdots}O-H$ bond, with the distances in the range of 2.71 to $3.04{\AA}.$.

• Proceedings of the KIEE Conference
• /
• 1999.11d
• /
• pp.1003-1007
• /
• 1999

This paper is reported for the stability of ZnO-$Pr_{6}O_{11}-CoO-Er_{2}O_{3}$ based ceramic varistors with $Er_{2}O_{3}$ added in the addition range 0.0 to 2.0 mol%. The varistors sintered at $130^{\circ}C$ exhibited abrupt positive current creep phenomena, which accompany thermal run away within short times, even under weak d.c. stress. As a result, these varistors were completely degraded. On the contrary, the stability of varistors sintered at $1350^{\circ}C$ was far better than that of $1300^{\circ}C$. In particular, the varistor containing 0.5 mol% $Er_{2}O_{3}$ showed a excellent stability, which the variation rate of the varistor voltage, the nonlinear coefficient, and leakage current is below 1%, 2%, and 3.5%, respectively, even under more severe d.c. stress, such as ($0.8V_{1mA}/90^{\circ}C/12h$) + ($0.85V_{1mA}/115^{\circ}C/12h$) + ($0.9V_{1mA}/120^{\circ}C/12h$) + ($0.9V_{1mA}/150^{\circ}C/12h$). Consequently, it is estimated that the basic composition of ZnO-$Pr_{6}O_{11}-CoO-Er_{2}O_{3}$ based varistor contain 0.5 mol% $Er_{2}O_{3}$ will be used to the fabrication of the varistors for high performance and stability in a forthcoming.

• Journal of the Korean Ceramic Society
• /
• v.26 no.2
• /
• pp.210-220
• /
• 1989

The properties of the powder of Al2O3-15v/o ZrO2(＋3m/o Y2O3) system prepared by co-precipitation method at the pH values of 7, 9, 10 and 11 were investigated. Al2(SO4)3.18H2O, ZrOCl2.8H2O and YCl3.6H2O were used as starting materials and NH4OH as a precipitation agent. Zirconium hydroxide decreased the specific surface area of aluminum hydroxide of AlOOH type, while increased the specific surface area of aluminum hydroxide of Al(OH)3 type, and formed co-network structure of Al-O-Zr type with the aluminum hydroxides. The rate of transition to $\alpha$-Al2O3 from co-precipitated materials occurred in the order of 7≒10, 9 and 11 of pH values. Al2O3 and ZrO2 interacted to bring about coupled grain growth, and the growth of ZrO2 crystallite size rapidly occurred within $\theta$-Al2O3 matrix. Segregation did not occur in the system Al2O3-15v/o ZrO2(＋3m/o Y2O3) and Y2O3 acted as a stabilizer to ZrO2. The lattice strain of tetragonal ZrO2 was increased by the constraint effect of Al2O3 matrix.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.spc8
• /
• pp.3039-3044
• /
• 2011

This study suggests the prediction model for the concentration variation of $NO_2{^-}$ and $NO_3{^-}$ along with the rate constants of all reactions during ozonation under UV radiation ($O_3$/UV process). While $NO_2{^-}$ was completely converted into $NO_3{^-}$ during the $O_3$-only process, the production of $NO_2$ radical or $N_2O_4$ was expected in the $O_3$/UV process. In addition, the quenching of OH radicals, by $NO_2$ radical in the $O_3$/UV process, resulted in regeneration of $NO_2{^-}$. However, the regeneration of $NO_2{^-}$ was not observed in the $O_3$/UV process in the presence of $C_6H_6$ where the concentrations of $NO_2{^-}$ and $NO_3{^-}$ were significantly reduced compared to in the process without $C_6H_6$. The pseudo-first order rate constants of all species were calculated with and without the presence of $C_6H_6$ to predict the variation of concentrations of all species during the $O_3$/UV process. It was suggested that $NO_2{^-}$ and $NO_3{^-}$ in the $O_3$/UV process can be more effectively removed from an aqueous system with an OH radical scavenger such as $C_6H_6$.