• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.1071-1073
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• 2011

The reactions of 4-nitrobenzenesulfenyl chloride with substituted benzylamines proceed through three pathways, the uncatalyzed ($k_2$) and catalyzed ($k_3$) paths including solvolysis ($k_o$) by the solvent. The large value of primary normal kinetic isotope effects imply that the proton transfer occurs concurrently from benzylamine to Cl atom of the substrate. The ${\beta}_x$ and ${\rho}_x$ values for the catalyzed path, $k_3$, are greater than those for the uncatalyzed path, indicating that greater degree of bond formation in the catalyzed TS compared to the uncatalyzed TS.

• Bulletin of the Korean Chemical Society
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• v.31 no.10
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• pp.2801-2805
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• 2010

A nucleophilic substitution reaction of 4-chloro-7-nitrobenzofurazan (NBF-Cl) with anilines in MeOH-MeCN mixtures was conducted at 25, 35, and $45^{\circ}C$. Based on the higher $\beta_{nuc}$ values (1.0 - 1.6) of the reaction and a good correlation of the rate constants with the reduction potentials of the aniline nucleophiles, the present reaction was initiated by a single electron transfer (SET). After this step, the reaction proceeds through a transition state similar to the normal $S_NAr$-Ad.E pathway.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.895-900
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• 2010

In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excited substrate geometries and to produce multicolor bioluminescence.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2927-2929
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• 2009

The hydricities of d$^6$ metal hydride complexes in aqueous solution were calculated by using density functional theoretical (DFT) calculations coupled with a Poisson-Boltzmann (PB) solvent model. Hydricity describes the hydride donor ability of the metal-hydrogen bond, which assists in the study of the mechanism of many catalytic processes and chemical reactions that involve transition metal hydrides. The calculation scheme produced hydricity values that were in good agreement with experimental estimation. The inclusion of a water molecule as a weakly bound ligand to five-coordinate metal complexes gave an improved correlation result.

• Proceedings of the Korean Biophysical Society Conference
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• 2001.06a
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• pp.33-33
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• 2001

Bacterial Δ$\^$5/-3-ketosteroid isomerase (KSI) is one of the most proficient enzymes catalyzing the isomerization of a variety of Δ$\^$5/-ketosteroids to Δ$^4$-ketosteroids at a diffusion-controlled rate. Because of the simplicity of the reaction, the enzyme mechanism has been intensively studied as a prototype to understand enzyme-catalyzed C-H bond cleavage.(omitted)

• Proceedings of the Korea Concrete Institute Conference
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• 2006.11a
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• pp.245-248
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• 2006

The objective of this study is to take the first step in creating a user-friendly health monitoring system for recycled aggregate concrete structure using acoustic emission(AE). Each specimen was a cube, the edge of which was 150mm. For pull-out tests, a steel rebar, 13mm in diameter, was embedded in the center of each specimen and casting directions(i.e., vertical and horizontal) were considered in this paper. The AE parameters were analyzed for damage levels(i.e. internal cracking stage, pull-out stage) of all specimens. Results from this study show that event, duration versus amplitude of a signal, showed a clear difference for different loading stages depending upon the concrete casting directions.

• Journal of the Korean Magnetic Resonance Society
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• v.19 no.1
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• pp.29-35
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• 2015

The microscopic dynamics of $CsH_2PO_4$, with two distinct hydrogen bond lengths, are studied by static nuclear magnetic resonance (NMR) and magic angle spinning (MAS) NMR. The proton dynamics of the two crystallographically inequivalent hydrogen sites were discussed in terms of the $^1H$ NMR and $^1H$ MAS NMR spectra. Although the hydrogen bonds have two inequivalent sites, H(1) and H(2), distinct proton dynamics for the two sites were not found. Further, the $^{133}Cs$ spectrum is more or less continuous near $T_{C1}$ (=153 K). Finally, the phase transition mechanism of $T_{C1}$ in $CsH_2PO_4$ is related to the ordering of protons.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2005.07a
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• pp.193-194
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• 2005

By the high-temperature pad conditioning process: The slurry residues in pores and grooves of the polishing pad were clearly removed. These clear pores and enlarged grooves made the slurry attack the oxide surface. The changed slurry properties by high-temperature pad conditioning process made the oxide surface hydro-carbonate to be removed easily.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.357-357
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• 2010

Using ab initio density functional theory, we study the structural and electronic properties of interface between Cu surface and highly electron withdrawing hexaazatriphenylene-hexanitrile (HAT-CN) known as an efficient hole injection layer for organic light emitting diodes (OLEDs). We calculate the equilibrium geometries of the interface with different HAT-CN coverages. Usually, some of C-N bonds located at the edge of the HAT-CN molecule are deformed toward Cu atoms resulting in the reconstruction of Cu surface. By analyzing the electron charge and the potential distributions over the interface, we observe the formation of surface dipoles, which modify the work function at the interface. Such dipole formation is attributed to two origins, one of which is a geometrical nature and the other is a bond dipole. The former is related to structural deformation mentioned above, whereas the latter is due to charge transfer between organic and metal surface.

• Journal of Welding and Joining
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• v.26 no.5
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• pp.36-42
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• 2008

Carbon nanotube (CNT) aluminum composite coatings were built up through kinetic spraying process. Deposition behavior of CNT aluminum composite on an aluminum 1050 alloy substrate was analyzed based on deposition mechanism of kinetic spraying. The microstructure of CNT aluminum composite coating were observed and analyzed. Also, the electrical resistivity, bond strength and micro-hardness of the CNT aluminum composite coatings were measured and compared to kinetic sprayed aluminum coatings. The CNT aluminum composite coatings have a dense structure with low porosity. Compared to kinetic sprayed aluminum coating, the CNT aluminum composite coatings present lower electrical resistivity and higher micro-hardness due to high electrical conductivity and dispersion hardening effects of CNTs.