• Bulletin of the Korean Chemical Society
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• v.31 no.10
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.200-206
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• 2007

Pharmacophore models for lymphocyte-specific protein tyrosine kinase (P56 LCK) were developed using CATALYST HypoGen with a training set comprising of 25 different P56 LCK inhibitors. The best quantitative pharmacophore hypothesis comprises of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic aliphatic and one ring aromatic features with correlation coefficient of 0.941, root mean square deviation (RMSD) of 0.933 and cost difference (null cost-total cost) of 66.23. The pharmacophore model was validated by two methods and the validated model was further used to search databases for new compounds with good estimated LCK inhibitory activity. These compounds were evaluated for their binding properties at the active site by molecular docking studies using GOLD software. The compounds with good estimated activity and docking scores were evaluated for physiological properties based on Lipinski's rules. Finally 68 compounds satisfied all the properties required to be a successful inhibitor candidate.

• Elastomers and Composites
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• v.45 no.3
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• pp.165-169
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• 2010

Recently supramolecular network thermo-reversible crosslinking elastomer having flexibility, various functionality, and advantages of thermoplastic elastomer (TPE) such as recycle and easy processbility is introduced. Although thermo-reversible bonds such as hydrogen bond and ionic cluster is recognized as a common technology since 1990, control technology of bonding and dissociation of crosslink in supramolecular network is a recent technology. In this review, characteristics of thermo-reversible crosslinking elastomer having rheological properties of TPE and reinforcing behaviors of thermoset elastomer are summarized.

• Journal of the Korean Chemical Society
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• v.31 no.6
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• pp.486-490
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• 1987

The effect of the hydrogen-bonding between thioacetamide (TA) and amides (N,N-dimethylformamide (DMF), N,N-dimethylacetamide (DMA) and N,N-dimethylpropionamide (DMP)) on the hindered rotation of N-C(S) bond of TA was investigated by the nmr spectroscopy. The $^1H$-nmr spectrum of $NH_2$ group in TA was distinctly separated into two peaks with increasing the amount of $CCl_4$ and the effect of amides on the peak separation was in the order of DMF < DMA < DMP. Those phenomena were interpreted in terms of hydrogen-bonding between TA and amide.

• Bulletin of the Korean Chemical Society
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• v.19 no.5
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• pp.569-575
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• 1998

Investigation of the structure of the gangliosides has proven to be very important in the understanding of their biological roles. We have determined the tertiary structure of asialoganglioside GM1 $(GA_1)$ using NMR spectroscopy and distance geometry calculations. All of the structures are very similar except the glycosidic torsion angles in the ring IV and ring III linkages. There are two low-energy structures for GA1, G1 and G2. G1 differs from G2 only in the IV-III glycosidic linkages and the orientation of acetamido group in ring III. There is a stable intramolecular hydrogen bond between the third hydroxyl group in ring I and the ring oxygen atom in ring II. Also, there may be a weak hydrogen bond between the second hydroxyl group in ring IV and the acetamido group in ring III. Small coupling constants of $^3J_{IH3,IOH3}\; and\; ^3J_{IVH2,IVOH2}$ support this result. Overall structural features of $(GA_1)$ are very similar to those of $(GM_1)$. It implicates that specificities of the sugar moieties in GM1 are caused not by their tertiary foldings, but mainly by the electrostatic interactions between the polar sialic acid and its receptors. Since it is evident that $(GA_1)$ is more hydrophobic than $(GA_1)$, a receptor with a hydrophobic binding site can recognize the $(GA_1)$ better than $(GA_1)$. Studies on the conformational properties of $(GA_1)$ may lead to a better understanding of the molecular basis of its functions.

• Textile Coloration and Finishing
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• v.33 no.3
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• pp.131-140
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• 2021

Collagen and chitosan are used in medical and cosmetic materials as natural polymers. In order to utilize the advantages of the materials, collagen/chitosan conjugated wet-spun fibers were prepared. The analysis of surface, optical, thermal and mechanical properties was carried out on the various composition of collagen and chitosan. As a result of images analysis, it was verified that the collagen/chitosan conjugated fibers were stably spun. In addition, the optical and thermal properties of fibers were observed to be changed by hydrogen bond. As a result, an optimized composition could be found at an appropriate content. Moreover, the optimized fibers have mechanical properties similar to chitosan fibers, while improving the structural and thermal stability by its hydrogen bond. In addition, the wet-spun collagen/chitosan conjugated fibers can be applied to medical and various fields through mechanical properties according to content control.

• Analytical Science and Technology
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• v.20 no.5
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• pp.448-451
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• 2007

A new bis(dicyclohexylammonium) chromate dihydrate complex, $[(C_6H_{11})_2NH_2]_2[CrO_4]{\cdot}2H_2O$, (I), has been synthesized and its structure analyzed by FT-IR, EDS, elemental analysis, ICP-AES, and single crystal X-ray diffraction methods. The Cr(VI) complex (I) is tetragonal system, I${\bar{4}}$2d space group with a = 12.5196(1), b = 12.5196(1), c = $17.3796(3){\AA}$, a = ${\beta}$ = ${\gamma}$ = $90^{\circ}$, V = $2724.09(6){\AA}^3$, Z = 4. The crystal structure of complex (I) consists of tetrahedral chromate $[CrO_4]^{2-}$ anion, two organic dicyclohexylammonium $[(C_6H_{11})_2NH_2]^+$ cations and two lattice water molecules. The chromate anion and protonated dicyclohexylammonium cation is mainly constructed through the ionic bond. The cyclohexylammonium rings of the dicyclohexylammonium cation take the chair form and vertical configuration with each other. The N-H${\cdot}$O and O-H${\cdot}$O hydrogen bond networks between the $N_{dicyclohexylammonium}$, $O_{water}$ and $O_{chromate}$ atom lead to self-assembled molecular conformation and stabilize the crystal structure.

• Restorative Dentistry and Endodontics
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• v.35 no.3
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• pp.173-179
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• 2010

The purpose of the present study was to compare the influence of post-surface treatment with silane, hydrogen peroxide, hydrofluoric acid or sandblasting and to investigate the effect of silane in combination of the other treatments on the microtensile bond strength between fiber posts and composite resins for core build-up. Thirty-two glass-fiber posts (FRC Postec Plus, Ivoclar Vivadent, Schaan, Liechtenstein) were divided into eight groups according to the different surface pretreatments performed: silane application (S); immersion in 28% hydrogen peroxide (HP); immersion in hydrogen peroxide followed by application of silane (HP-S); immersion in 4% hydrofluoric acid gel (HF); immersion in hydrofluoric acid gel followed by application of silane (HF-S); sandblasting with aluminum oxide particles (SB); sandblasting followed by application of silane (SB-S). In control group, no surface treatment was performed. The composite resin (Tetric Flow, Ivoclar Vivadent, Schaan, Liechtenstein) was applied onto the posts to produce the composite cylinder specimen. It was sectioned into sticks to measure the microtensile bond strength. The data was analyzed with one-way ANOVA and LSD test for post hoc comparison (p < 0.05). Post pretreatment with sandblasting enhanced the interfacial strength between the fiber posts and core materials. Moreover, sandblasting followed by application of silane appears to be the most effective method that can improve the clinical performance of glass fiber posts.

• Corrosion Science and Technology
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• v.16 no.2
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• pp.69-75
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• 2017

Zinc coating on carbon steels give the higher corrosion resistance in chloride containing environments and in carbonated concrete. However, hydrogen evolution accompanies the corrosion of zinc in the initial activity in fresh concrete, which can lead to the formation of a porous structure at the reinforcement -concrete interface, which can potentially reduce the bond-strength of the reinforcement with concrete. The present study examines the mechanism of the corrosion of hot-dip galvanized steel in detail, as in the model pore solutions and real concrete. Calcium ion plays an important role in the corrosion mechanism, as it prevents the formation of passive layers on zinc at an elevated alkalinity. The corrosion rate of galvanized steel decreases in accordance with the exposure time; however, the reason for this is not the zinc transition into passivity, but the consumption of the less corrosion-resistant phases of hot-dip galvanizing in the concrete environment. The results on the electrochemical tests have been confirmed by the bond-strength test for the reinforcement of concrete and by evaluating the porosity of the cement adjacent to the reinforcement.

• Bulletin of the Korean Chemical Society
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• v.18 no.8
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• pp.868-873
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• 1997

Nucleophilic substitution reactions of 1-phenylethyl chlorides (1-PEC; YC6H4CH(CH3)Cl) with phenoxides (XC6H4O-) and thiophenoxides (XC6H4S-) are investigated theoretically using the PM3 method. The Bronsted α and β values are greater for the phenoxides indicating a more advanced reaction in the transition state (TS) than for the thiophenoxides. This is supported by a greater magnitude of ρX (- 6.4 ∼ - 7.4) and ρXY (- 0.76) for the phenoxides than for the thiophenoxides (ρX = - 3.6 ∼ - 4.4 and ρXY = - 0.60). The percentage bond order changes, %Δn≠, suggest that the extents of bond making and breaking are similar for the phenoxides and hence the TS is symmetrical, but bond making is somewhat greater than bond cleavage for the thiophenoxides indicating an unsymmetrical TS. The reactions in the gas phase for both nucleophile series proceed by a SN2 mechanism with a tight TS and negative charge development on the reaction center carbon, Cα. The reactions in water investigated with model systems of benzyl and 1-phenylethyl chlorides using the Cramer-Truhlar solvation model (PM3-SM3) indicate that the reactions of 1-PEC are far more complex due to enhanced stabilization of the carbocation by the methyl substitution for a benzylic hydrogen.