• Journal of the Korean Chemical Society
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• v.45 no.5
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• pp.401-412
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• 2001

The geometrical parameters, vibrational frequencies, and dissociation energies for $H_{2n+1}^+$ (n=1~6) clusters have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest levels of theory employed in this study are TZ2P+d CCSD(T) up to $H^+_g$ and TZ2P CCSD(T) for $H_{11}^+$ and $H_{13}^+$. Harmonic vibrational frequencies are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. The dissociation energies, $D_e$, for $H_{2n+1}^+$ (n=26) have been predicted using energy differences at each optimized geometry and zero-point vibrational energies(ZPVEs) have been considered to compare with experimental dissociation energies, $D_0$.

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.854-857
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• 1995

We have studied the temperature dependence of the $^{1}H$ NMR spin-lattice relaxation for the impure $CuF_{2}.2H_{2}O$ over a temperature range from 77 K to room temperature. We find that the remperature dependence of the $^{1}H$ spin-lattice relaxation is dominated by the eletron spin-flip and the Raman process of eletron spin-lattice relaxation. The electron spin-flip exchange energy was calculated to be $1.8(\pm0.04)$ K.

• Journal of Environmental Science International
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• v.11 no.4
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• pp.347-353
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• 2002

This study was conducted to investigate the characteristics of chloramination as a secondary disinfection in a drinking water distribution system. At the range from pH 6 to pH 8, monochloramine was predominant with a trace of dichloramine, and the free chlorine was detected after breakpoint. At $25^{\circ}C$, the breakpoints of pH 6, 7 and 8 appeared when the weight ratios of chlorine to ammonia nitrogen were 11:1, 9:1 and 10:1 respectively, and the peak points on the breakpoint curves at pH 6, 7 and 8 were in the Cl$_2$ / NH$_3$-N ratio of 9:1, 6:1 and 5:1 respectively. As pH increased from 6 to 8, maximum point of monochloramine on the breakpoint curve was moved from 7:1 to 5:1 in the weight ratio of chlorine to ammonia nitrogen. The maximum concentration of monochloramine was formed at the pH values of 7~8 and in the Cl$_2$ / NH$_3$-N ratio below 5:1. As the Cl$_2$/NH$_3$-N ratio increased and the pH lowered, chloramines decay proceeded at an increased rate, and residual chloramines lasted longer than the residual free chlorine. The monochloramine and the dichloramine were formed at pH 6, and then the dichloramine continued increasing with contact time.

• Proceedings of the Korean Nuclear Society Conference
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• 1998.05b
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• pp.186-191
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• 1998

$UO_2$-5wt%CeO$_2$ 분말에서 소결온도(1600, 1$700^{\circ}C$), 소결분위기(H$_2$, $N_2$-7vol.%H$_2$) 및 Li$_2$O 첨가량(0.05-2wt%)에 따른 소결성의 변화를 관찰하였다. $UO_2$-5wt%CeO$_2$를 attrition mill에서 2 시간까지 분쇄한 후, 1$700^{\circ}C$에서 H$_2$, N2-7vol.%H$_2$ 분위기에서 소결하면 소결밀도가 각각 10.46, 10.36 g/㎤이지만, 각 분위기에서 소결체내의 결경립크기가 일정하지 않고 Ce agg1omerate도 소결체내의 여러 곳에 분포되어 있어 분말처리만으로 소결성을 개선하는데는 한계가 있었다. 반면에, $UO_2$-5wt%CeO$_2$에 0.lwt%Li$_2$O를 첨가하여 1 시간동안 분쇄란 후, 1$600^{\circ}C$에서 H$_2$$N_2$-7vol.%H$_2$ 분위기로 소결하면 밀도는 각각 10.51, 10.48 g/㎤이었고, 결정립크기는 각각 8.9, 42.1 $\mu\textrm{m}$이었다. 즉, Li$_2$O의 첨가에 의해 밀도와 결정립크기가 모두 증가했으며, H$_2$ 분위기보다는 $N_2$-7vol.%H$_2$ 분위기에서 결정립이 더 크게 성장하였고, 1$700^{\circ}C$에서도 유사한 경향을 나타내었다. $UO_2$-5wt%CeO$_2$와 이 조성에 0.lwt%Li$_2$O를 첨가한 분말들을 H$_2$ 및 $N_2$-7vol.%H$_2$ 분위기에서 소결하여 기공크기 및 기공부피의 변화를 관찰한 결과, H2 분위기에서 소결하였을 때는 Li$_2$O의 첨가에 의해 치밀화가 주로 일어났고, 반면에 $N_2$-7vol.%H$_2$ 분위기에서 소결하면 Li$_2$O의 첨가에 의해 작은 기공은 소멸되고 큰 기공이 생성되었다.

• Journal of Sericultural and Entomological Science
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• v.17 no.2
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• pp.161-170
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• 1975

This study is to investigate the content of crude protein intruded in the sericin of cocoon shell and pupa by treatment of buffer solution (pH 1 to pH 13) 20 ml per 1 gram for 30 and 60 minutes at 30$^{\circ}C$, 60$^{\circ}C$ and 100${\pm}$2$^{\circ}C$, respectively. The results obtained are summarized as follows. 1. The quantity of total crude protein obtained from cocoon shell and pupa by treatment during 30 minutes at 30$^{\circ}C$ was dissolved as the largest quantity of 11.874 mg/g at pH 1 and l5.93mg/g at pH 13, but dissolved the smallest quantity 1.75g/g at pH 5 as known. and tile quantity of crude protein treated for 60 minutes is 13.437mg/g at pH 1 and 22.50mg/g at pH 13. Also, the smallest quantity is 2. 813mg/g at pH 5 as known. 2. By the treatment during 30 minutes at 60$^{\circ}C$, the dissolved largest quantity was 13.12mg/g at pH 1 and 21.875 mg/g at pH 13, but the smallest quantity is 2.375mg/g at pH 5 as known After treatment for 60 minutes at 60$^{\circ}C$, the dissolved largest quantity was 17.500 mg/g at pH 1 and 31.56mg/g at pH 13, bu the smallest quantity is 3.849 mg/g at pH 5. 3. The dissolved crude protein from the cocoon shell and pupa by treatment for 30 minutes at 100${\pm}$2$^{\circ}C$ was the largest quantity of 147.000mg/g at pH 1 and 398. 125mg/g at pH 13, but the smallest quantity is 75.00mg/g at pH 5 as known. After treatment for 60 minutes at 100${\pm}$2$^{\circ}C$, the largest quantity was 253.76 mg/g at pH 1 and 460.625mg/g at pH 13, but the smallest quantity is 139.375mg/g at pH 5 as known. 4. The dissolved crude protein from the cocoon shell and pupa was not different in quantity by treatment at 30$^{\circ}C$ or 60$^{\circ}C$. But dissolved crude protein was large quantity from cocoon shell more than pupa, as known. 5. The treatment of cocoon shell and pupa during 60 minutes at 100${\pm}$20$^{\circ}C$ was increased to the dissolved largest quantity of crude protein of 19.20％ at pH 1 and 22. 18％ at pH 13 from the cocoon shell and 6. 12％ at pH, an d 23.87％ at pH 13 from the pupa. But dissolved crude protein was increased to the larger quantity from pupa more than cocoon shell.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.585-589
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• 2008

Second-order rate constants (kN) have been measured for reactions of Y-substituted phenyl 2-thiophenecarboxylates (6a-h) with morpholine and piperidine in 80 mol % H2O/20 mol % DMSO at 25.0 0.1 oC. The Brnsted-type plot for the reactions of 6a-h with morpholine is linear with b lg = 1.29, indicating that the reactions proceed through a tetrahedral zwitterionic intermediate (T?). On the other hand, the Brnsted-type plot for the reactions of 6a-h with piperidine exhibits a downward curvature, implying that a change in the rate-determining step occurs on changing the substituent Y in the leaving group. Dissection of kN into microscopic rate constants (i.e., k1 and k2/k1 ratio) has revealed that k1 is smaller for the reactions of 6a-h than for those of Y-substituted phenyl 2-furoates (5a-h), while the k2/k1 ratio is almost the same for the reactions of 5a-h and 6a-h. It is also reported that modification of the nonleaving group from the furoyl (5a-h) to the thiophenecarbonyl (6a-h) does not influence pKao (defined as the pKa at the center of the Brnsted curvature) as well as the k2/k1 ratio.

• Journal of the Korean Chemical Society
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• v.43 no.2
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• pp.141-149
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• 1999

The correlation was investigated between the observed heat of ligation and calculated quantum chemical quantities for octahedral $[M(H_2O)_{6-x}(NH_3)_x]^{2+} (M=Fe(II),\;Ni(II))$ complexes by EHMO(Extended Huckel Molecular Orbital) and ZINDO/1(Zerner's Intermediate Neglected of Differential Overlap)method. The net charge of $Fe^{2+}$ and $Ni^{2+}$ ion of octahedral $[M(H_2O)_{6-x}(NH_3)_x]^{2+}(M=Fe(II),\;Ni(II))$ complexes(x=O, 1, …, 6) decreased with substituting $NH_3$ for $H_2O$ molecules. It has found that a good correlation exists between the observed heat of ligation and the calculated quantum chemical quantities such as net charge of central atom, enthalpy of formation, and total dissociation energy. From this finding, we have obtained the following semiempirical linear equation ${\Delta}H_{obs}=-0.2858_{qFe}+0.8813(r=0.97),\;{\Delta}H_{obs}=-0.8981_{qNi}+1.7929(r=0.95),\;{\Delta}H_{obs}=-0.0031H_{f(Fe)}+0.5725(r=0.97),\;{\Delta}H_{obs}=-0.0095H_{f(Ni)}+0.9193(r=0.97),\;{\Delta}H_{obs}=0.0476E_{diss(Fe)}+0.6434(r=0.94),\;{\Delta}H_{obs}=0.1401E_{diss(Ni)}+1.1393(r=0.93)$.

• Bulletin of the Korean Chemical Society
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• v.26 no.6
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• pp.892-898
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• 2005

A long, bis(monodentate), linking Schiff-base ligand L (py-CH=N-$C_6H_4$-N=CH-py) was prepared from 1,4-phenylenediamine and 3-pyridinecarboxaldehyde by the Schiff-base condensation. Ligand L has two terminal pyridyl groups capable of coordinating to metals through their nitrogen atoms. In contrast, the same reaction between 1,2-phenylenediamine and 3-pyridinecarboxaldehyde produced a mixture of imidazol isomers (2-pyridin-3-yl-1H-benzoimidazole), which are connected to one another by the N-H…N hydrogen bonding to form a tetramer. From Zn($NO_3)_2{\cdot}6H_2O$ and ligand L under various conditions, one discrete molecule, trans- [Zn($H_2O)_4L_2]{\cdot}(NO_3)_2{\cdot}(MeOH)_2$, and two 1-D zinc polymers, [Zn$(NO_3)(H_2O)_2(L)]{\cdot}(NO_3){\cdot}(H_2O)_2$ and [Zn(L) (OBC)($H_2O$)], were prepared. In ligand L, the N$\ldots$N separation between the terminal pyridyl groups is 13.994 $\AA$, with their nitrogen atoms at the meta positions (3,3’) in a trans manner. The corresponding N$\ldots$N separations in its compounds range from 13.853 to 14.754 $\AA$.

• Bulletin of the Korean Chemical Society
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• v.34 no.9
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• pp.2597-2603
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• 2013

The reactions of hydrated $CdCl_2$, $MnCl_2$, and $NiCl_2$ with 2,2'-bipyidine-3,3',6,6'-tetracarboxylic acid ($H_4bptc$) afforded the mononuclear [$Cd^{II}(H_2bptc)(H_2O)_3]{\cdot}H_2O$ (1), linear $\{[Cd(H_2bptc)(H_2O)]{\cdot}3H_2O\}_n$ (2), 3-D heterobimetallic $[NaCd(Hbptc)(H_2O)]$ (3), layer $[Mn(H_2bptc)(H_2O)]_n$ (4) and a dinuclear compound $[Ni_2(H_2bptc)-(H_2O)_2]{\cdot}6H_2O$ (5). These compounds have been characterized by elemental analysis, IR, and their structures have been determined by X-ray crystallography. The thermal stabilities of 1-3 were measured by thermogravimetric analysis (TGA) and their solid state luminescence properties together with the free ligand $H_4bptc$ were investigated at room temperature.

• Radiation Oncology Journal
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• v.16 no.3
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• pp.233-243
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• 1998

Purpose : To evaluate the effects of X-irradiation on prenatal deaths, i.e., preimplantation deaths, embryonic deaths and fetal deaths, and on external malformations in precompacted preimplantation ddy mice Materials and Methods : Pregnant mice (n=85) obtained by limiting the mating time to from 6 to 9 A.M., were segregated into 11 groups. The first five groups (n=26) were irradiated with X-ray doses of 0.1 0.5, 0.75, 1.5, and 3 Gy, respectively, at 24 h post conception (p.c.) of the preimplantation Period. The second five (n=27) groups were irradiated at the same X-ray doses, respectively, but at 48 h p.c. of the preimplantation period. The last group (n=32) was the control group. The uterine contents were examined on the 18th day of gestation for prenatal deaths and external malformations. Results : 1) A statistically significant increase in preimplantation deaths with increasing dose was observed in the experimental groups irradiated at 24 h p.c. and in the groups irradiated at 48 h p.c., as compared to the control group. The threshold dose was close to 0.05 Gy and 0.075 Gy for the irradiations at 24 h p.c. and 48 h p.c. respectively. 2) A statistically significant increase in embryonic deaths with increasing dose was observed in all irradiation groups, except the group irradiated with a dose of 0.1 Gy at 48 h p.c.. 3) No fetal deaths were found in any experimental group. 4) In the experimental groups irradiated at 24 h p.c. anomalies increased with statistical significance, as compared with the control group : 2 exencephalies, 2 open eyelids, 3 anophthalmias, 2 cleft Palates, 2 gastroschisis, 1 abdominal wall defect. 1 leg defect, and 2 short tail anomalies: the threshold dose for external malformations was close to 0.2 Gy at 24 h p.c.. In the groups irradiated at 48 h p.c., 1 open eyelid and 2 short tail anomalies were observed, but there was no statistical significance in those malformations. Conclusion : The results of this study reveal that X-irradiation of precompacted preimplantation ddy mice causes not only preimplantation deaths and embryonic deaths but also external malformations. In addition, external malformations were observed in our experiments at diagnostic doses, including 0.1 and 0.5 Gy. For this reason, we recommend that irradiation should be avoided during the preimplantation period by applying Rugh's 10-day rule.