• Bulletin of the Korean Chemical Society
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• v.2 no.2
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• pp.41-45
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• 1981

For solvolyses of benzenesulfonylchlorides we determined transfer enthalpies of transition states, and solvent (TFE + EtOH) and substituent effects on rates. We have used the More O'Ferrall plots to show that transition states variation caused by solvent and substituent changes is consistent with an associative $S_N2$ mechanism for the nucleophilic substitution reaction of benzenesulfonylchlorides.

• Bulletin of the Korean Chemical Society
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• v.12 no.4
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• pp.423-429
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• 1991

Global and local memory functions, defined by Quack and Troe, were calculated for the rotationally inelastic collision of O + SO(v, j)→ [O--S--O]→O + SO(v, j'). It is seen to decrease steadily as total energy increases. Distribution of scattering cross section over product rotational states also shows the decreasing memory of initial state as total energy is increased. These results are interpreted in terms of energy scrambling at high energy due to the availability of more phase space and also the influence of strong dynamical constraints.

• Bulletin of the Korean Chemical Society
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• v.11 no.6
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• pp.557-560
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• 1990

The transition from one stable steady state branch to another stable steady state branch in a simple metabolic system with positive feedback is discussed with the aid of the bimodal Gaussian probability distribution method. Fluctuations lead to transitions from one stable steady state branch to the other, so that the bimodal Gaussian evolves to a new distribution. We also obtain the fractional occupancies in the two stable steady states in terms of a parameter characterizing conditions of the system.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.775-782
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• 2014

The importance of including spin-orbit interactions for the correct description of structures and vibrational frequencies of haloiodomethanes is demonstrated by density functional theory calculations with spin-orbit relativistic effective core potentials (SO-DFT). The vibrational frequencies and the molecular geometries obtained by SO-DFT calculations do not match with the experimental results as well as for other cations without significant relativistic effects. In this sense, the present data can be considered as a guideline in the development of the relativistic quantum chemical methods. The influence of spin-orbit effects on the bending frequency of the cation could well be recognized by comparing the experimental and calculated results for $CH_2BrI$ and $CH_2ClI$ cations. Spin-orbit effects on the geometries and vibrational frequencies of $CH_2XI$ (X=F, Cl, Br, and I) neutral are negligible except that C-I bond lengths of haloiodomethane neutral is slightly increased by the inclusion of spin-orbit effects. The $^2A^{\prime}$ and $^2A^{{\prime}{\prime}}$ states were found in the cations of haloiodomethanes and mix due to the spin-orbit interactions and generate two $^2E_{1/2}$ fine-structure states. The geometries of $CH_2XI^+$ (X=F and Cl) from SO-DFT calculations are roughly in the middle of two cation geometries from DFT calculations since two cation states of $CH_2XI$ (X=F and Cl) from DFT calculations are energetically close enough to mix two cation states. The geometries of $CH_2XI^+$ (X=Br and I) from SO-DFT calculations are close to that of the most stable cation from DFT calculations since two cation states of $CH_2XI$(X=Br and I) from DFT calculations are energetically well separated near the fine-structure state minimum.

• Korean Journal of Materials Research
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• v.12 no.7
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• pp.528-532
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• 2002

Anodic $TiO_2$film on Ti substrate was fabricated at 180V in sulfuric acid solutions containing phosphoric acid and hydrogen peroxide. Effects of the anodizing conditions on the morphology of the oxide layers, and chemical states of the component elements of the layers were studied primarily using SEM, XRD, AFM, and XPS. The pores in the oxide layer was not uniform in size, shape, and growth direction particularly near the interface between the substrate and the oxide layer, compared with those of the surface layer. The formation of irregular type of pores seemed to be attributed to spark discharge phenomena which heavily occurred during increasing the anodic voltage. The pore diameter and the cell size increased, and the number of cells per unit area decreased with the increasing time. From the XPS results, it was shown that component elements of the electrolytes, P and S, existed in the chemical states of $PO_4^{-3}$ , $P_2$$O_{5}$, $SO_4^{-2}$ , $SO_3^{-2}$ , P, S, etc., which were penetrated from the electrolytes into the oxide layer during anodization.

• Journal of the Korean Chemical Society
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• v.60 no.6
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• pp.415-427
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• 2016

This study analyzed the attributes of the conceptions of $3^{rd}$ to $6^{th}$ grade elementary school students on three states of matter and investigated the characteristics of the classified results of various examples of matter by grades. Through discussion activities, we confirmed the stabilization of conception attributions. For this study, 113 participants from two $3^{rd}$ to $6^{th}$ grade elementary school classes were selected. The concentration analysis (C-factor) and normalized gain (G-factor) of the conceptions for the quantitative analysis of the conception changes were used. The elementary school students retained different percentages of the attributes for states of matter. The characteristic of the grades were different between the 3rd grade and other grades. Based on these results, we pointed out the problems with the present teaching methods in science textbooks and stated the advantages of the effects of the representation of mixtures.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.712-716
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• 2003

The semi-diabatic potential energy surfaces (PESs) of the excited states of polyatomic molecules can be constructed for use in ab initio molecular dynamics (AIMD) studies by relying on the continuity of the electronic energy, oscillator strength, and spherical extent of an excited state along with first derivatives of these quantities as computed by using the equation-of-motion coupled-cluster (EOM-CC) method. The semidiabatic PESs of both the π → $π^*$ valence excited state and the 3s-type Rydberg state of ethylene are presented and discussed in this paper, in conjunction with some of the AIMD results we obtained for these states.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.277-280
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• 2002

Mass-analyzed threshold ionization (MATI) spectra of 2-hydroxypyridines existing as lactims (2-pyridinol) in a molecular beam are obtained via (1+1') two-photon process to give accurate ionization energies of 8.9344${\pm}$0.0005 and 8.9284${\pm}$0.0005 eV for 2-pyridinol (2Py-OH) and its deuterated analogue (2Py-OD), respectively. Resonantly-enhanced two-photon ionization spectra of these compounds are also presented to give vibrational structures of their $S_1$ states. Vibrational frequencies of 2Py-OH and 2Py-OD in ionic ground states are accurately determined from MATI spectra taken via various $S_1$ intermediate states, and associated vibrational modes are assigned with the aid of ab initio calculations.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.271-276
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• 2002

The energy relaxation dynamics of the lowest excited singlet and triplet states of the Zn(II)porphyrin monomer and its directly linked arrays were comparatively investigated with increasing the number of porphyrin moieties. While the fluorescence decay rates and quantum yields of the porphyrin arrays increased with the increase of porphyrin units, their triplet-triplet (T-T) absorption spectra and decay times remained almost the same. The difference in the trends of energy relaxation dynamics between the excited singlet and triplet states has been discussed in view of the electronic orbital configurations.

• Bulletin of the Korean Chemical Society
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• v.30 no.7
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• pp.1567-1572
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• 2009

Conformational change of ubiquitin variant with valine to alanine mutation at sequence position 26 was studied by varying solvent pH. Fluorescence emission spectra indicated that this variant ubiquitin has some residual structures in acidic and basic solution as compared to denaturant-induced unfolded state. Far-UV circular dichroic spectra indicated that the base-denatured state had more secondary structure than the acid-denatured state. Near-UV circular dichroic spectra indicated that the aromatic side-chains were in the relatively more rigid environment in the base-denatured state than those in the acid-denatured state. Although it appears that the more tertiary structure present in the base-denatured state, refolding reactions measured by stopped-flow fluorescence device suggest that both the acid- and base-denatured states occur before the major folding transition state. The acid- and base-denatured states are considered to reflect the early event of protein folding process.