• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3350-3356
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• 2013

Quasi-classical trajectory calculations have been carried out for the reaction H+HS by using the newest triplet 3A" potential energy surface (PES). The effects of the collision energy and reagent initial rotational excitation are studied. The cross sections and thermal rate constants for the title reaction are calculated. The results indicate that the integral cross sections (ICSs) are sensitive to the collision energy and almost independent to the initial rotational states. The ro-vibrational distributions for the product $H_2$ at different collision energies are presented. The investigations on the vector correlations are also performed. It is found that the collision energies play a postive role on the forward scatter of the product molecules. There is a negative influence on both the alignment and orientation of the product angular momentum for low collision energy at low energy region. Whereas the influence of collision energy is not obvious at high energy region.

• 대한화학회지
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• 제24권3호
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• pp.201-208
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• 1980

CNDO/2 MO 계산방법을 사용하여 양성자화된 아세트알데히드와 알코올 및 양성자화된 아세트산과 알코올간의 기체반응에 대한 전이상태구조를 최적화하였다. 계산으로 얻은 구조에 따르면 전자의 반응은 공격하는 알코올의 alkyl-O 절단으로 진행되고 후자의 반응은 acyl-O 절단으로 진행될 것임을 보여주어 실험결과와 일치하였다. 또 반응물질들의 eigenvector 성질들로 판단할 때 전자의 반응은 charge controlled인 반면 후자의 반응은 orbital controlled임을 예측케 해주었다. Caserio 등이 제안한 전이상태를 가정한 CNDO/2 활성화에너지 결과에 따르면 후자의 경우는 실험결과와 일치하는 알코올의 반응성 순위를 주지만 전자의 경우는 실험결과와 반대되는 순위를 주었다.

• Bulletin of the Korean Chemical Society
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• 제24권3호
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• pp.325-333
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• 2003

An analysis of the electronic structure and bonding in the ternary silicide YNiSi₃is made, using extended Huckel tight-binding calculations. The YNiSi₃structure consists of Ni-capped Si₂dimer layers and Si zigzag chains. Significant bonding interactions are present between the silicon atoms in the structure. The oxidation state formalism of $(Y^{3+})(Ni^0)(Si^3)^{3-}$ for YNiSi₃constitutes a good starting point to describe its electronic structure. Si atoms receive electrons from the most electropositive Y in YNiSi₃, and Ni 3d and Si 3p states dominate below the Fermi level. There is an interesting electron balance between the two Si and Ni sublattices. Since the ${\pi}^*$ orbitals in the Si chain and the Ni d and s block levels are almost completely occupied, the charge balance for YNiSi₃can be rewritten as $(Y^{3+})(Ni^{2-})(Si^{2-})(Si-Si)^+$, making the Si₂layers oxidized. These results suggest that the Si zigzag chain contains single bonds and the Si₂double layer possesses single bonds within a dimer with a partial double bond character. Strong Si-Si and Ni-Si bonding interactions are important for giving stability to the structure, while essentially no metal-metal bonding exists at all. The 2D metallic behavior of this compound is due to the Si-Si interaction leading to dispersion of the several Si₂π bands crossing the Fermi level in the plane perpendicular to the crystallographic b axis.

• Bulletin of the Korean Chemical Society
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• 제28권9호
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• pp.1489-1492
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• 2007

Belousov-Zhabotinsky (BZ) reaction containing oxalic acid and acetone as a mixed organic substrate catalyzed by Ce(IV) in a flow system has been investigated. The reaction system is analyzed by varying flow rate, inflow concentrations, and temperature. Interchangeable oscillating patterns are observed in a certain range of concentrations, and above or below the condition a steady state is obtained. The increase in temperature increases the frequency and decreases the amplitude of oscillations. The apparent activation energy for the system is calculated by using the Arrhenius equation, which means that temperature has a greater effect on the reaction. Bifurcation phase diagrams for the system show the region of oscillations or steady states along with a small region of multistability. Further the behavioral trend observed in this system is discussed by mechanistic character of the system.

• Bulletin of the Korean Chemical Society
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• 제29권2호
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• pp.377-380
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• 2008

Ground state structures and ring flipping transition states of eight- and seven-membered silicon containing heterocyclic compounds such as dithienodisilacyclooctatriene and oxadithienodisilacycloheptadiene derivatives, respectively have theoretically been investigated. Although the bithienylene moiety of the derivatives does not change the ground state structures, they significantly increase the ring flipping barrier by 13-17 kcal/mol in the case of the eight-membered rings (2, 3, and 4) in comparison with that of silicon containing heterocyclic compound 6, chosen as a model. The same moiety increases the flipping barrier of seven-membered ring (5) is only slightly (3.3 kcal/mol) in comparison with that of model compound 7. Hence, it has been concluded that not only the existing ring strain of eight-membered ring but also the bithienylene moiety collectively increases the ring flipping barrier so as to prevent such conformational changes explaining anomalous NMR behaviour of dithienodisilacyclooctatriene derivatives (2-4). In contrast, the effect of substituents R1 and R2 at the olefinic carbons of the eight-membered ring on the flipping barrier turned out to be mild.

• 한국의사학회지
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• 제28권1호
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• pp.81-92
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• 2015

Objectives : The purpose of this study is to analyze and identify the problems of current laws and regulations regarding preparation and processing of herbal medicines at hospitals of Korean Medicine. Possible solutions are proposed in the end Methods : Based on the status of hospitals of Korean Medicine and characteristics of Korean Medicine and Korean Medicine industry, I analyze the laws and regulations in regards to preparation and processing of herbal medicines and propose possible solutions. Results : Regulations for the agents, places, and cautions in respect of preparation and processing of herbal medicines are inadequate. Meanwhile, the definition of drug preparation in the Pharmaceutical Affairs Act does not apply to processing and preparation of herbal Medicines at hospitals of Korean Medicine, since herbal medicines accompanies chemical and physical change. Discussions & Conclusions : New regulations for on-site preparation at hospitals of Korean Medicine are necessary. Also, the definition for herbal medicines preparation, which states possible chemical and physical changes of herbal medicines, should be specified in Pharmaceutical Affairs Act.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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• pp.193-193
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• 2013

Perfluorocarbons (PFCs) have been suggested as possible replacements for $SF_6$ and the fluorocarbons used in and emitted during technological plasma treatments because PFCs have significantly low greenhouse warming potentials. Of many PFCs, c-$C_4F_8$ and 2-$C_4F_8$ attract special attention because of their high CF2 radicallevels in commercial plasma treatments. Accordingly, several experimental and theoretical studies of these $C_4F_8$ species have been conducted, although only the geometries at their stationary states and their adiabatic electron affinities (EAs) have been determined. However, this information is not sufficient for a deep understanding of all the possible fates and roles of $C_4F_8$ species and their fragments in plasma phases. Although the performance and reliability ofeach DFT functional have been examined carefully by the development team of each functional form with respect to the training and test data sets of well-known molecular systems, no PFC was included in the data sets. So a careful additional assessment of the reliability of DFT functionals for the study of PFC systems is highly required. In order to find a DFT method appropriate to PFCs, the geometry, energy, and chemical reaction properties of $C_4F_8$ were calculated and compared with reference data.

• 대한화학회지
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• 제10권1호
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• pp.18-24
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• 1966

액체 내에는 분자들 주위에 분자크기의 빈자리가 들어 있게 되어 빈자리로 뛰어들면서 기체와 같은 자유도를 갖는 분자와, 빈자리에서 좀 떨어져서 고체와 같은 자유도를 갖는 분자와, 빈자리 때문에 변형에너지를 받고서 천이상태에 있는 분자들이 있다고 가정하여 액체에 대한 상태함을 유도하여 알곤, 질소, 벤젠, 클로로포름 및 이황화탄소의 액체상태에서의 열역학적 성질들을 계산한 결과 실측치와의 좋은 일치를 얻었다.

• Bulletin of the Korean Chemical Society
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• 제26권7호
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• pp.1057-1064
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• 2005

Photoluminescence (PL) spectra of Eu(III) and Tb(III) complexes with mixed oxydiacetate (ODA) and 1,10-phenanthroline (phen) ligands and with homoleptic ODA reveal characteristic line-splitting at 10 K, depending on the site-symmetry of the lanthanide ion in the complex. The energy-level schemes of the $^7F_J$ states and the emitting levels for Eu(III) and Tb(III) ions have been proposed by simulating the line splitting in the framework of crystal-field Hamiltonian. The sets of refined crystal-field parameters for the experimentally determined sitesymmetry satisfactorily reproduce the experimental energy-level schemes. In addition, the PL quantum yield and the decay time were determined at room temperature. The PL quantum yields of [$Eu(ODA){\cdot}(phen){\cdot}4H_2O]^+$ and [Tb$(ODA){\cdot}(phen){\cdot}4H_2O]^+$ in the crystalline state (Q = 17.7 and Q = 56.6%, respectively) are much greater than those of [Eu($ODA)_3]^{3-}and\;[Tb(ODA)_3]^{3-}$(Q = 1.1 and Q = 1.3, respectively), due to the energy transfer from phen to the lanthanide ion. In the aqueous state, the relaxation of the phen moiety due to the solvent results in the reduction of the quantum yield and the shortening of the lifetime.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2806-2808
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• 2010

The structure of 3-aminophenol $(CO_2)_1$ cluster was computationally studied both in the ground and the lowest singlet excited electronic states. The ground state structure and binding energy of the cluster was investigated using the second-order M$\ddoot{o}$ller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit. The excited state geometry of the cluster was obtained at the second-order approximate coupled cluster (CC2) level with cc-pVDZ basis set, and the $S_0-S_1$ absorption spectrum was simulated by calculating Franck-Condon overlap integral. The ground state geometry of the global minimum with a very high binding energy of 4.3 kcal/mol was found for the cluster, due to the interaction between amino group and $CO_2$ in addition to the strong $\pi-\pi$ interaction between the aromatic ring and $CO_2$. The excited state geometry shows a very big shift in the position of $CO_2$ compared to the ground state geometry, which results in low intensity and broad envelope in the Franck-Condon simulation.