• Macromolecular Research
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• v.17 no.7
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• pp.522-527
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• 2009

A photocrosslinkable polyphosphazene was used for molecular imprinting. We synthesized polyphosphazene (3) having urea groups for complexation with N-carbobenzyloxyglycin (Z-Gly-OH, template) and chalcone groups for cross-linking reaction. As substituents, 4-hydroxycha1cone (1) and N-(4-hydroxyphenyl)-N'-ethylurea (2) were prepared. Choloro groups of poly(dichlorophosphazene) were replaced by the sequential treatment with sodium salts of compounds 1 and 2, and trifluoroethanol. The template molecule was complexed with the urea groups on the polymer chains via hydrogen bonding. A thin polymer film was prepared by casting a solution of the complex of polymer 3 and the template in dimethylformamide on a quartz cell and irradiated with 365 nm UV light to yield a cross-linked film with a thickness of about $16{\mu}m$. The template molecules in the film were removed by Soxhlet extraction with methanol/acetic acid. The control polymer film was prepared in the same manner for the preparation of the imprinted polymer film, except that the template and triethylamine were omitted. In the rebinding test, the imprinted film exhibited much higher recognition ability for the template than the control polymer. We also investigated the specific recognition ability of the imprinted polymer for the template and its structural analogues. The rebinding tests were conducted using Z-Glu-OH, Z-Asp($O^tBu$)-OH, and Z-Glu-OMe. The imprinted film showed higher specific recognition ability for the template and the lowest response for Z-Asp($O^tBu$)-OH.

• Bulletin of the Korean Chemical Society
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• v.28 no.1
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• pp.89-94
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• 2007

The new pinane derivative containing unique multifused ring system was synthesized. The crystal, molecular and electronic structure of the title compound has been determined. Both pinane ring systems have the same conformation. The five-membered oxazolidine ring exists in twisted chair conformation. The structure is expanded through O-H…O hydrogen bond to semiinfinite hydrogen-bonded chain. The bond lengths and angles in the optimised structure are similar to the experimental ones. The CH3 and CH2 groups (except this of oxazolidine ring) are negatively charged whereas the CH groups are positively charged. The largest negative potential is on the oxygen atoms. The C-N natural bond orbitals are polarised towards the nitrogen atom (ca. 61% at N) whereas the C-O bond orbitals are polarised towards the oxygen atom (ca. 67% at O). It is consistent with the charges on the nitrogen and oxygen atom of oxazolidine ring and the direction of the dipole moment vector (3.08 Debye).

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.367-367
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• 2010

The adsorption configurations of S-proline on Ge(100) were studied using scanning tunneling microscopy (STM), density functional theory (DFT) calculations, and high-resolution core-level photoemission spectroscopy (HRCLPES). We identified three adsorption structures of S-proline on Ge(100) through analysis of the STM images, DFT calculations, and HRCLPES results: (i) an 'intrarow O - H dissociated and N dative bonded structure', (ii) an 'O - H dissociation structure', and (iii) an 'N dative bonded structure'. Moreover, because adsorption through the N atom of S-proline produces a new chiral center due to symmetry reduction by N dative bonding, the adsorption configurations have either (R,S) or (S,S) chirality, yielding an (R,S)-'intrarow O - H dissociated and N dative bonded structure' and an (R,S)-'N dative bonded structure', with a preference for reaction at the Re face. This work presents a novel method for generating stereoselective attachment using S-proline molecules adsorbed onto a Ge(100) surface.

• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.948-952
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• 1999

Electrophilic substitutions on β-position of 2,5-dimethyl pyrrole have been investigated theoretically. The electron donating methyl groups enrich electron densities on C-3, C-4 positions and π* interactions with methyl groups substituted on C-2 and C-5 positions pushed up the HOMO level of the pyrroles consequently induce rapid substitutions on C-3, C-4 sites. Substitution of phenylsulfonyl group on nitrogen stabilized LUMO levels through weak π bonding interactions. Unexpected deoxidation reaction underwent on the sulfonyl group substituted at C-3 position. The structures were solved by X-ray crystallography. Meanwhile, gas phase HF/6-31G* and density functional method (B3LYP/6-31G*) calculations gave favorable energies for 1-phenylsulfinyl pyrrole (6) over 3-phenylsulfinyl pyrrole (5) by 3.6-4.7 kcal/mol which is contrary to the experimental result. However the methods involve the effects of molecular polarizability and solvent, molecular dynamics (MD) and ab-initio self consistent reaction field (SCRF) calculations showed same trend as experiments. According to MD calculations, compound 5 is more stable than compound 6 by 4.15 kcal/mol and the SCRF, HF/6-31G* calculations gave more stable energy value for structure 5 than 6 by 0.03 kcal/mol.

• Elastomers and Composites
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• v.57 no.4
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• pp.197-204
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• 2022

Recently, the demand has increased for protective clothing materials capable of shielding the wearer from bullets, fragment bullets, knives, and swords. It is therefore necessary to develop light and soft protective clothing materials with excellent wearability and mobility. To this end, research is being conducted on hybrid design methods for various highly functional materials, such as carbon nanotube (CNT) sheets, which are well known for their low weight and excellent strength. In this study, a hybrid protective material using CNT sheets was developed and its performance was evaluated. The material design incorporated a bonding method that used a binder for interlayer combination between the CNT sheets. Four types of binders were selected according to their characteristics and impregnated within CNT sheets, followed by further combination with aramid fabric to produce the hybrid protective material. After applying the binder, the tensile strength increased significantly, especially with the phenoxy binder, which has rigid characteristics. However, as the molecular weight of the phenoxy binder increased, the adhesive force and strength decreased. On the other hand, when a 25% lightweight-design and high-molecular-weight phenoxy binder were applied, the backface signature (BFS) decreased by 6.2 mm. When the CNT sheet was placed in the middle of the aramid fabric, the BFS was the lowest. In a stab resistance test, the penetration depth was the largest when the CNT sheet was in the middle layer. As the binder was applied, the stab resistance improvement against the P1 blade was most effective.

• Composites Research
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• v.19 no.3
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• pp.15-22
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• 2006

In this study, we prepared glass fiber reinforced polypropylene composites using Brabender twin-screw extruder. Compatibilizer, polypropylene-based maleic anhydride (PP-g-MAH), was used to increase the molecular interaction between polypropylene matrix and glass fiber and to enhance melt processability. We also measured the shear and uniaxial elongational behaviors of glass-fiber reinforced composites in the absence or presence of compatibilizer. The effects of compatibilizer and fiber loading on the viscoelastic behaviors were examined. It was fuund that the PP-g-MAH compatibilizer improved the fluidity and increased the molecular bonding of composite melts in shear flow. Transient elongational viscosity was increased with fiber loadings in uniaxial elongational flow However, it was decreased with increasing elongational rates because of microscale shear flow between fibers.

• Bulletin of the Korean Chemical Society
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• v.31 no.6
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• pp.1519-1526
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• 2010

The behavior of peptide or protein solutes in saline aqueous solution is a fundamental topic in physical chemistry. Addition of ions can strongly alter the thermodynamic and physical properties of peptide molecules in solution. In order to study the effects of added ionic salts on protein conformation and dynamics, we have used the molecular dynamics (MD) simulations to investigate the behavior of Staphylococcus aureus Hfq protein under two different ionic concentrations: 0.1 M NaCl and 1.0 M NaCl in presence and absence of RNA (a hepta-oligoribonucleotide AU5G). Hfq, a global regulator of gene expression is highly conserved and abundant RNA-binding protein. It is already reported that in vivo the increase of ionic strength results in a drastic reduction of Hfq affinity for $Q{\beta}$ RNA and reduces the tendency of aggregation of Escherichia coli host factor hexamers. Our results revealed the crucial role of 0.1 M NaCl Hfq system on the bases with strong hydrogen bonding interactions and by stabilizing the aromatic stacking of Tyr42 residue of the adjacent subunits/monomers with the adenine and uridine nucleobases. An increase in RNA pore diameter and weakened compactness of the Hfq-RNA complex was clearly observed in 1.0 M NaCl Hfq system with bound RNA. Aggregation of monomers in Hfq and the interaction of Hfq with RNA are greatly affected due to the presence of high ionic strength. Higher the ionic concentration, weaker is the aggregation and interaction. Our results were compatible with the experimental data and this is the first theoretical report for the experimental study done in 1980 by Uhlenbeck group for the present system.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.215-220
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• 2002

The structures of 1-fluorosilatrane and the silatranyl cation were calculated by Hartree-Fock (HF), Mofller-Plesset second order (MP2), and various density functional theory (DFT) methods using many different basis sets, demonstrating that the Si-N bonds in two species are quite different. The N${\rightarrow}$Si bond distance of 1-fluorosilatrane from the hybrid DFT calculations $({\sim}2.32{\AA})$ using the Perdew-Wang correlation functional agrees with the gas phase experimental value $(2.324{\AA})$, while other functionals yield larger distances. The MP2 bond distance (2.287${\AA}$ with 6-311$G^{\ast}$) is shorter, and the HF one (2.544 ${\AA}$ with 6-311$G^{\ast}$) larger than those of DFT calculations. The MP2 bond distance is in good agreement with experiment indicating that the electron correlations are crucial for the correct description of the N${\rightarrow}$Si interaction. The silatranyl cation is a stable local minimum on the potential energy surface in all methods employed suggesting that the cation could be a reaction intermediate. The Si-N bond length for the cation is about 1.87 ${\AA}$ for all calculations tested implying that the Si-N bond is mainly conventional. Bonding characteristics of the Si-N bond in two species derived from the natural bond orbital analysis support the above argument based on calculated bond lengths.

• Bulletin of the Korean Chemical Society
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• v.26 no.2
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• pp.309-311
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• 2005

Single crystals of the new pentanary thiophosphate, $K_{0.5}Ag_{0.5}Nb_2PS_{10}$ has been prepared through reactions of the elements with halide fluxes. The structure of $K_{0.5}Ag_{0.5}Nb_2PS_{10}$ has been analyzed by single crystal X-ray diffraction technique. The structure of $K_{0.5}Ag_{0.5}Nb_2PS_{10}$ is made up of one-dimensional ${^{\infty}_1}[Nb_2PS_{10}]$ chains along the [001] direction and these chains are separated from one another by $Ag^+$ and disordered $K^+$ ions. This chain is basically built up from bicapped trigonal prismatic [Nb2S12] units and tetrahedral [PS4] groups. The [$Nb_2S_{12}$] units are connected together to form the linear chain, ${^{\infty}_1}[Nb_2S_9]$ by sharing the S-S prism edge. Short (2.885(2) $\AA$ or 2.888(2) $\AA$) and long (3.743(1) $\AA$) Nb-Nb distances are alternating along the chain, and the $S_2{^2-}]\;and\;S^{2-}$anionic species are observed. The distorted octahedral coordination around the $Ag^+$ ion can be described as [2+4] bonding interaction.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.174-174
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• 2010

Gallium Nitride(GaN) attracts great attention due to their wide band gap energy (3.4eV), high thermal stability to the solid state lighting devices like LED, Laser diode, UV photo detector, spintronic devices, solar cells, sensors etc. Recently, researchers are interested in synthesis of polycrystalline and amorphous GaN which has also attracted towards optoelectronic device applications significantly. One of the alternatives to deposit GaN at low temperature is to use Single Source Molecular Percursor (SSP) which provides preformed Ga-N bonding. Moreover, our group succeeds in hybridization of SSP synthesized GaN with Single wall carbon nanotube which could be applicable in field emitting devices, hybrid LEDs and sensors. In this work, the GaN thin films were deposited on c-axis oriented sapphire substrate by MBE (Molecular Beam Epitaxy) using novel single source precursor of dimethyl gallium azido-tert-butylamine($Me_2Ga(N_3)NH_2C(CH_3)_3$) with additional source of ammonia. The surface morphology, structural and optical properties of GaN thin films were analyzed for the deposition in the temperature range of $600^{\circ}C$ to $750^{\circ}C$. Electrical properties of deposited thin films were carried out by four point probe technique and home made Hall effect measurement. The effect of ammonia on the crystallinity, microstructure and optical properties of as-deposited thin films are discussed briefly. The crystalline quality of GaN thin film was improved with substrate temperature as indicated by XRD rocking curve measurement. Photoluminescence measurement shows broad emission around 350nm-650nm which could be related to impurities or defects.