• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2358-2368
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• 2011

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations, employing the B3LYP method and the LANL2DZ, 6-31G$^*$(LANL2DZ for Tc), 6-31G$^*$(cc-pVDZ-pp for Tc) and DGDZVP basis sets, have been performed to investigate the electronic structures and absorption spectra of the technetium-99m-labeled methylenediphosphonate ($^{99m}Tc$-MDP) complex of the simplest diphosphonate ligand. The bonding situations and natural bond orbital compositions were studied by the Mulliken population analysis (MPA) and natural bond orbital (NBO) analysis. The results indicate that the ${\sigma}$ and ${\pi}$ contributions to the Tc-O bonds are strongly polarized towards the oxygen atoms and the ionic contribution to the Tc-O bonding is larger than the covalent contribution. The electronic transitions investigated by TDDFT calculations and molecular orbital analyses show that the origin of all absorption bands is ascribed to the ligand-to-metal charge transfer (LMCT) character. The solvent effect on the electronic structures and absorption spectra has also been studied by performing DFT and TDDFT calculations at the B3LYP/6-31G$^*$(cc-pVDZ-pp for Tc) level with the integral equation formalism polarized continuum model (IEFPCM) in different media. It is found that the absorption spectra display blue shift in different extents with the increase of solvent polarity.

• Journal of the Korean Vacuum Society
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• v.18 no.1
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• pp.49-53
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• 2009

The chemical properties of SiOC film was studied for inter-layer insulator. SiOC film was formed with non polarity due to the appropriate union by the alkyl and hydroxyl group. An amorphous structure of non polarity can induce the low dielectric constant materials. The chemical properties of thin film can define the bonding structure owing to the ionic variation, and the analysis of chemical properties was researched by the carbon content using the FTIR spectra, and induced the film with non polarity. The electrical properties is the electron flow, and is always not the same as the chemical properties. The electrical properties of SiOC film with various flow rate ratios was analyzed and researched the correlation between the chemical properties. SiOC film showed the increasing of the leakage current after annealing process, and abruptly increased the carbon content at some samples. But the sample with increasing the carbon content decreased the leakage current. It means that the chemical properties is not the same as the electrical properties, and the carbon is related with the variation of the bonding structure, and does not contribute the current flow.

• Carbon letters
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• v.4 no.1
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• pp.1-9
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• 2003

Recently, the control of pore-characteristics of nano-porous materials has been studied extensively because of their unique applications, which includes size-selective separation, gas adsorption/storage, heterogeneous catalysis, etc. The most widely adopted techniques for controlling pore characteristics include the utilization of pillar effect by metal oxide and of templates such as zeolites. More recently, coordination polymers constructed by transition metal ions and bridging organic ligands have afforded new types of nano-porous materials, porous metal-organic framework(porous MOF), with high degree and uniformity of porosity. The pore characteristics of these porous MOFs can be designed by controlling the coordination number and geometry of selected metal, e.g transition metal and rare-earth metal, and the size, rigidity, and coordination site of ligand. The synthesis of porous MOF by the assembly of metal ions with di-, tri-, and poly-topic N-bound organic linkers such as 4,4'-bipyridine(BPY) or multidentate linkers such as carboxylates, which allow for the formation of more rigid frameworks due to their ability to aggregate metal ions into M-O-C cluster, have been reported. Other porous MOF from co-ligand system or the ligand with both C-O and C-N type linkage can afford to control the shape and size of pores. Furthermore, for the rigidity and thermal stability of porous MOF, ring-type ligand such as porphyrin derivatives and ligands with ability of secondary bonding such as hydrogen and ionic bonding have been studied.

• Elastomers and Composites
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• v.49 no.2
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• pp.134-143
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• 2014

Polymers are introduced to neat asphalt to prepare self-healing asphalt. The polymers are Surlyn, Nylon and polyethyleneterephtalate(PET). Since they are known as having high intermolecular force, they have high processing temperature. Therefore they are hardly introduced into the asphalt as bulk state. So in this study, they are introduced as solutions. Polymer-modified asphalts showed excellent modification effect and also healing effect. 5% polymer added asphalt showed more than 18% increased tensile strength. This tensile strength increment can be explained by polymer's intermolecular forces. Especially Surlyn interacts with asphalt molecules by hydrogen bonding and also with metals in asphalt by ionic bonding. When it comes to healing aspect the healing efficiency of Surlyn increased to 138% based on tensile strength. That of PET increased to 141% based on complex modulus and in case of Nylon it increased to 131% based on impact strength. This tells that in dealing with healing efficiency the important considering factors are not only the intermolecular forces of the polymers but also the interaction between the polymer and asphalt molecules.

• Polymer(Korea)
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• v.25 no.2
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• pp.186-198
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• 2001

pH/Thermal sensitive copolymers with the various acidic comonomer compositions composed of N-isopropylacrylamide (NIPAAm) with acrylic acid (AAc), 2-acrylamido glycolic acid (AAmGAc), and 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPS) were synthesized by free radial polymerization. In this study, to characterize the effect of different acidic comonomer composition and pH on the lower critical solution temperature (LCST) behaviors of their copolymers. phase transition experiments were performed with a thermo-optical analyzer (TOA). The phase transition temperature (T$^{p}$ ) of aqueous poly(NIPAAm-co-AAc) solution was lowered with increasing the ionization of the acid group in AAc, that is, the ionized state induced the electrostatic repulsion of ionized groups. In contrast, when AAmGAc was introduced into PNIPAAm, T$^{p}$ was little changed at pH 1-3, whereas climbed up significantly from pH 1 to pH 3. In the range of pH 6-10, Tp was lower than that of pH 3-5. This result was considered to be \"Ionic Screen Effect\" and this effect had been also observed in the case of poly(NIPAAm-co-AMPS).-co-AMPS).

• YAKHAK HOEJI
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• v.42 no.3
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• pp.290-295
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• 1998

To optimize the formulation of acetaminophen liquid suppository, the effect of additives on the physicochemical properties of liquid suppository base was investigated. The physi cochemical properties of P 407/P 188 (15/15%) (abbreviated in 15/15) and P 407/P l88 (15/20%) (abbreviated in 15/20) were measured after the addition of following additives; 2.5% acetaminophen as an active ingredient, vehicle components (5% ethanol, 5% propylene glycol, 5% glycerin), preservatives (0.1% sodium benzoate, 0,1% methylparahydroxybenzoate, 0.1% propylparahydroxybenzoate) and 1% of sodium chloride as an ionic strength controlling agent. Poloxamer gel was prepared with three different buffer solutions (pH 1.2, 4.0 and 6.8) and the physicochemical properties, gelation temperature, gel strength and bioadhesive force, were determined. In the results, the effect of additives on the physicochemical properties was dependent on their bonding capacities including hydrogen bonding and cross-linking bonding. Because the hydrogen-bonding capacities of acetaminophen, ethanol and propylene glycol were smaller than that of poloxamer, the binding force of poloxamer gel became weak by their putting in between poloxamer gel. Therefore, the gelation temperature (15/15, $35.7^{\circ}C$ vs 37.0, 39.4 $38.2^{\circ}C$; 15/20, $29.2^{\circ}C$ vs 31.2, 32.0, $30.3^{\circ}C$) increased, and gel strength (15/15, 4.03 see vs 2.72, 2.08, 3.12sec; 15/20, 300g vs 50, 50, 200g) and bioadhesive force (15/15, $6.8{\times}10^2\;dyne/cm^2$ vs 3.2, 6.0, $6.0{\times}10^2\;dyne/cm^2$; 15/20, $97.3{\times}10^2\;dyne/cm^2$ vs 11.1, 89.5, $92.0{\times}10^2\;dyne/cm^2$) decreased. Furthermore, the binding force of poloxamer gel became strong due to the hydrogen-bonding capacities of glycerin and the cross-liking bonding of sodium salt. Then, the gelation temperature (15/15, 35.0, $32.1^{\circ}C$; 15/20, 26.0, $21.0^{\circ}C$) decreased, and gel strength (15/15, 6.51 see, 300g; 15/20, 500, 650g) and bioadhesive force (15/15, 7.2, $81.6{\times}10^2\;dyne/cm^2$; 15/20, 112.3, $309.2{\times}10^2\;dyne/cm^2$) increased. The effect of pH on the physicochemical properties of poloxamer gel was dependent on the ingredients with which the buffer solutions were prepared. Poloxamer gels prepared with pH 1.2 and 4.0 buffer solutions had the increasing gelation temperature (15/15, 37.5, $38.1^{\circ}C$; 15/20, 33.1, $34.0^{\circ}C$) and the decreasing gel strength (15/15, 2.98, 3.81sec; 15/20, 200, 200g) and bioadhesive force (15/15, $7.0{\times}10^2dyne/cm^2$; 15/20, $74.0{\sim}88.1{\times}10^2dyne/cm^2$) owing to HCl. Poloxamer gel prepared with pH 6.8 buffer solutions had the decreasing gelation temperature (15/15, $27.2^{\circ}C$; 15/20, $22.3^{\circ}C$) and the increasing gel strength (15/15, 400g; 15/20, 550g) and bioadhesive force (15/15, $207.0{\times}10^2dyne/cm^2$; 15/20, $215.0{\times}10^2dyne/cm^2$) due to the cross-linking bonding of $NaH_2PO_4\;and\;K_2HPO_4$.

• Proceedings of the Korean Society of Dyers and Finishers Conference
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• 2008.04a
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• pp.105-107
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• 2008

Dyeing properties of the colorants extracted from pomegranate hull on hair were investigated to study its efficay of natural hair coloring dye. Effect of dyeing condition and mordanting on dye uptake, color change and colorfastness were explored. In addition, tensile strength retention is measured and the surface of the hair was observed by SEM. The water extracted pomegranate hull was concentrated and freeze-dried for preparing colorant powders. It was considered that ionic bonding was involved in the adsorption of pomegranate colorants to hair. Pomegranate hull colorants produced greyish brown colors on hair and the hair mordanted with Fe showed dark brown color. Mordant except Fe did not significantly increased dye uptake. Mordant except Cu increased light fastness, mordant except Cr increased washing fastness. SEM to observe the hair is damaged by ultraviolet light and cleaning. This is consistent with the results of tensile strength retention. From the results of colorfastness th washing and light, it was concluded that colorants from pomegranate hull can be need as a semi-permanent natural hair coloring dye.

• BMB Reports
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• v.45 no.8
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• pp.476-481
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• 2012

Flavodoxin (Fld) has been demonstrated to bind to ferredoxin-NADP$^+$ reductase A (FprA) in Pseudomonas putida. Two residues ($Phe^{256}$, $Lys^{259}$) of FprA are likely to be important for interacting with Fld based on homology modeling. Site-directed mutagenesis and pH-dependent enzyme kinetics were performed to further examine the role of these residues. The catalytic efficiencies of FprA-$Ala^{259}$ and FprA-$Asp^{259}$ proteins were two-fold lower than those of the wild-type FprA. Homology modeling also strongly suggested that these two residues are important for electron transfer. Thermodynamic properties such as entropy, enthalpy, and heat capacity changes of FprA-$Ala^{259}$ and FprA-$Asp^{259}$ were examined by isothermal titration calorimetry. We demonstrated, for the first time, that $Phe^{256}$ and $Lys^{259}$ are critical residues for the interaction between FprA and Fld. Van der Waals interactions and hydrogen bonding were also more important than ionic interactions for forming the FprA-Fld complex.

• Textile Coloration and Finishing
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• v.28 no.1
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• pp.23-32
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• 2016

This study examined the dyeability of fabrics dyed with rosemary, mint, sage, and thyme herb extracts. The herb extracts were pulverized and characterized by UV and FT-IR analysis. Dyeing properties of herb colorants on cotton, silk and wool fiber and effect of dyeing conditions on dye uptake were compared. The constituents of four different herbs were shown to be similar to each other. The dye uptake of rosemary and sage were shown to be larger than those of mint and thyme regardless of the fiber types. Affinity of herb colorants to protain fibers was higher than to cellulose fiber. Compared with silk and wool, the dyeability of cotton was the worse, the dye uptake of silk and wool fibers were increased along with dyeing time and dyeing temperature. As the dye uptake increased with increasing of the dye concentration, and its isothermal adsorption curves were langmuir type, indicating that ionic bonding was involved in the adsorption of herb colorants to the fibers.

• Journal of Fashion Business
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• v.11 no.5
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• pp.51-63
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• 2007

Chitosan, a natural cationic macromolecular material, has been known for its moisturizing and healing effect due to the coating action based on strong ionic bonding when the chitosan is treated on hair strands. In this study, the acidic aqueous chitosan solution was prepared to treat healthy hair, and damaged hair due to bleaching, relatively thin hair and thick hair specimens. The chitosan treatment effect was reviewed by comparing spectrophotometric and mechanical characteristics of the chitosan treated and untreated specimens. Electrostatic voltage was somewhat reduced after the chitosan treatment. Smoothly coated surface was observed, in the SEM images, especially for damaged hair specimens. The values of breaking strength, which is one of the indicators of the internal characteristics of hair, was high in the case of chitosan treated samples. The values of elongation was also high in the case of chitosan treated samples, which proves the chitosan treatment effect. The friction force, one of the indicators of surface characteristics, was reduced for the case of chitosan treated samples.