• Journal of the Korean Chemical Society
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• v.65 no.2
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• pp.106-112
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• 2021

12 kinds of (-)-catechin derivatives were designed and synthesized. The catechin derivatives were evaluated their antioxidant activities using DPPH method. Most of them showed good antioxidant activity, particularly compounds 1d, 1e and 1j exhibited more activity than butylated hydroxytoluene (BHT). Molecular docking studies for compounds 1d, 1e and 1j with STAT1 showed not only sufficent characteristics binding cavity but also agreement with the observed biological activity. Acording to docking results, the compounds showed greater than hydrogen bonding, hydrophobic interactions, electrostatic interactions, and Van der Waals interactions as compared to the reference compound. They formed hydrogen bonds with important residues such as Lys566, His568, Leu570, and Phe644. The compounds showed a novel hydrogen bonding interaction with Arg649, which was not reported previously. Our results might suggest the compounds could serve as a novel anti-oxidant agent.

• Bulletin of the Korean Chemical Society
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• v.20 no.2
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• pp.247-249
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• 1999

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2685-2688
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• 2010

• Korean Journal of Materials Research
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• v.20 no.9
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• pp.478-482
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• 2010

A series of molecular dynamic (MD), finite element (FE) and ab initio simulations are carried out to establish suitable modeling schemes for the continuum-based analysis of aluminum matrix nanocomposites reinforced with carbon nanotubes (CNTs). From a comparison of the MD with FE models and inferences based on bond structures and electron distributions, we propose that the effective thickness of a CNT wall for its continuum representation should be related to the graphitic inter-planar spacing of 3.4${\AA}$. We also show that shell element representation of a CNT structure in the FE models properly simulated the carbon-carbon covalent bonding and long-range interactions in terms of the load-displacement behaviors. Estimation of the effective interfacial elastic properties by ab initio simulations showed that the in-plane interfacial bond strength is negligibly weaker than the normal counterpart due to the nature of the weak secondary bonding at the CNT-Al interface. Therefore, we suggest that a third-phase solid element representation of the CNT-Al interface in nanocomposites is not physically meaningful and that spring or bar element representation of the weak interfacial bonding would be more appropriate as in the cases of polymer matrix counterparts. The possibility of treating the interface as a simply contacted phase boundary is also discussed.

• Proceedings of the Korean Vacuum Society Conference
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• 2004.02a
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• pp.61-61
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• 2004

• Bulletin of the Korean Chemical Society
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• v.16 no.1
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• pp.42-47
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• 1995

Interpolymer complex formation between basic polypeptide poly(L-proline) Form Ⅱ (PLP(Ⅱ)) and acidic polypeptides poly(L-glutamic acid) (PLGA) and poly(L-aspartic acid)(PLAA) has been studied in water-methanol (1:2 v/v) mixed-solvent by viscometry, potentiometry, light scattering and circular dichroism (CD) measurements. It has been found that polymer complexes between PLP(Ⅱ) and PLGA (or PLAA) are formed via hydrogen bonding with a stoichiometric ratio of PLP(Ⅱ)/PLGA (or PLAA)=1:2 (in unit mole ratio) and that PLP(Ⅱ) forms polymer complex more favorably with PLGA than with PLAA. In addition, the minimum (for pH 5.0) and the maximum (for pH 3.2) in reduced viscosity of dilute PLP(Ⅱ)-PLGA mixed solutions are observed at 0.67 unit mole fraction of PLGA (i.e., [PLP(Ⅱ)]/[PLGA]=1/2). These findings could be explained in terms of molecular structure (or conformation) of the complementary polymers associated with the complex formation.

• Bulletin of the Korean Chemical Society
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• v.22 no.12
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• pp.1350-1360
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• 2001

The synthesis and characterization of very stable Pd(Ⅱ) η1-imine complexes of bis(3,4-dialkyloxybenzylidene-3', 4'-dialkyloxyaniline)dichloropalladium(Ⅱ) with alkyl chain of hexyl (8), octyl (9), decyl (10) and dodecyl (11) groups, a nd of bis(4-ethyloxybenzylidene-4'-ethyloxyaniline)dichloropalladium(Ⅱ) as a model complex are described. The molecular structure with twisted board-like geometry of the complex resulting from the coordination of Pd(Ⅱ) with η1-imine bonding was confirmed by X-ray crystallographic analysis of the model complex. In contrast to the imine ligands, all the complexes with an exception of 11 display a thermally stable monotropic smectic A mesophase without any decomposition of the complex. These results, characterized by a combination of differential scanning calorimetry, optical polarized microscopy, and powder X-ray scattering experiments, are discussed.

• Bulletin of the Korean Chemical Society
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• v.30 no.2
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• pp.505-508
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• 2009

• Proceedings of the Korea Society for Energy Engineering kosee Conference
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• 1996.04a
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• pp.73-87
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• 1996

The outer-most electrons of metal atoms and the remining valence electrons of any molecular atoms make three dimensional crystallizing $\pi$-bondings. The electrons on the $\pi$-bonding orbital rotate clockwise or counter-clockwise and they then make electro-magnetic waves between atoms on the orbital because electron move between plus charged ions. The three dimensional crystallizing $\pi$-bonding orbitals are quantum-mechanically modeled by a cyclic Kronig-Penny Model and energy band structures are analyzed with their potential barrier thickness. The waves generated between plus charged ions are the particular $\pi$-far infrared rays, which have dual properties between material and electro-magnetic waves and can be measured not by modern electro-magnetic tester but biosensor such as finger's force tester. Because the $\pi$-rays can be modulated with electro-magnetic waves it can be applied for harmful electro-magnetic wave killers. Because the $\pi$-rays make new three dimensional crystallizing $\pi$-bonding orbitals in the material the food and drink can be transformed into a helpful physical constitutional property for human health. Distinction between crystalline and amorphous metals is possible because very strong crystalline $\pi$-bonding orbitals can not easily be transformed into another. The $\pi$-rays can also be applied for biofunctional diagnostics and therapy. Gravitational field is one of the electro-magnetic fields. And also magnetic field and gravitational force field make charge's movement. ($\times$ = q, : magnetic field, : force field, q: plus charge, : velocity field)

• 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.