• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• Bulletin of the Korean Chemical Society
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• v.32 no.5
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• pp.1640-1644
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• 2011

Water-soluble mutant of intrinsically insoluble protein, crambin, was produced by mutagenesis based on the sequence analysis with homologous proteins. Thr1, Phe13, and Lys33 of crambin were substituted for Lys, Tyr, and Lys, respectively. The resultant mutant was soluble in aqueous buffer as well as in dodecylphosphocholine (DPC) micelle solution. The $^1H-^{15}N$ spectrum of the mutant crambin showed spectral similarity to that of the wild-type protein except for local regions proximal to the sites of mutation. Solution structure of water-soluble mutant crambin was determined in aqueous buffer by NMR spectroscopy. The structure was almost identical to the wild-type structure determined in non-aqueous solvent. Subtle difference in structure was very local and related to the change of the intra- and inter-protein hydrophobic interaction of crambin. The structural details for the enhanced solubility of crambin in aqueous solvent by the mutation were provided and discussed.

• Bulletin of the Korean Chemical Society
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• v.33 no.5
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• pp.1699-1702
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• 2012

$TiO_2$ nanostructures with various morphologies like cubes, spheres, hexahedral pillars and spherical tubes were synthesized by microwave-assisted hydrothermal process. Each structure was obtained by changing the relative concentrations of titanium tetraisoproxide (TTIP), tetrabutylammonium hydroxide (TBAH) and ethanol. Scanning electron microscopy (SEM), transmission electoron microscopy (TEM), X-ray diffraction and Brunauer-Emmett-Teller (BET) surface area analysis were used to characterize the synthesized $TiO_2$ nanostructures. From these results, it has been proved that $TiO_2$ structure could be controlled to have specific morphology, size, surface area, pore volume and pore size distribution.

• Bulletin of the Korean Chemical Society
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• v.32 no.5
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• pp.1507-1510
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• 2011

In this study, mercury vapor adsorption behaviors for some kinds of porous materials having various pore structures were investigated. The specific surface area and pore structures were studied by BET and D-R plot methods from $N_2$/77 K adsorption isotherms. It was found that the micropore materials (activated carbons, ACs) showed the highest mercury adsorption capacity. In a comparative study of mesoporous materials (SBA-15 and MCM-41), the adsorption capacity of the SBA-15 was higher than that of MCM-41. From the pore structure analysis, it was found that SBA-15 has a higher micropore fraction compared to MCM-41. This result indicates that the mercury vapor adsorptions can be determined by two factors. The first factor is the specific surface area of the adsorbent, and the second is the micropore fraction when the specific surface areas of the adsorbent are similar.

• Journal of the Korean Chemical Society
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• v.60 no.5
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• pp.321-326
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• 2016

Two new polymeric complexes, [Zn(dpa)(pyz)_0.5]_n (1; dpa = diphenate and pyz = pyrazine) and [Mn₃(bpdc)₃(py)₄]_n (2; bpdc = biphenyl-4,4'-dicarboxylate and py = pyridine) were successfully isolated by the hydro- and solvo-thermal technique, respectively. The complexes were characterized by elemental and thermal analysis, vibrational IR spectroscopy, and by single crystal x-ray structure determination. For 2, magnetic property was also investigated. Complex 1 is a two-dimensional layer structure consisting of a paddle-wheel building unit of Zn-dpa chains bridged by pyrazine. While, complex 2 consists of linear trimeric Mn3 cluster as building unit to form 3D network. In the complexes, dpa²⁻ (1) and bpdc²⁻(2) ligands show a typical bis-monodendate bridging and two kinds of bridging modes; a typical bridging and chelating/bridging mode, respectively.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1215-1218
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• 2003

An analysis of the bonding situation in CaM₂P₂ (M=Fe, Ni) with ThCr₂Si₂ structure is made in terms of DOS and COOP plots. The main contributions to covalent bonding are due to M-P and P-P interactions in both compounds. Particularly, the interlayer P-P bonding by variation in the transition metal is examined in more detail. It turns out that the shorter P-P bonds in CaNi₂P₂ form as a result of the decreasing electron delocalization into ${{\sigma}_p}^*$ of P₂ due to the weaker bonding interaction between the metal d and ${{\sigma}_p}^*$ as the metal d band is falling from Fe to Ni.

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3341-3347
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• 2010

A series of oxazolidinone-based strobilurin analogues were efficiently synthesized by the reaction of 3-(2-bromomethylphenyl) oxazolidin-2-one with 1-substituted phenyl-2H-pyrazolin-3-one. Their structures were confirmed and characterized by $^1H$-NMR, $^{13}C$-NMR, elemental analysis, and mass spectroscopy. In addition, the crystal structure of the target compound 3-(2-((1-phenyl-2H-pyrazol-3-yloxy)methyl)phenyl) oxazolidin-2-one was determined by single crystal X-ray diffraction. The bioassay results of these compounds indicated that some of the oxazolidin-2-one derivatives containing N-substituted phenyl 2H-pyrazol ring exhibited potential in vivo fungicidal activities against M. grisea at the dosage of $1\;g\;L^{-1}$.

• Journal of the Korean Chemical Society
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• v.14 no.1
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• pp.123-126
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• 1970

The approximate crystal structure of benzidine monoperchlorate has been determined by single crystal X-Ray diffraction technique and patterson method. As the molecule has a center of symmetry in it and location of perchlorate ion is symmetrically on the mirror plane in the unit cell, perchlorate ion is forming hydrogen bond with two -$NH_2$ groups in the different molecule. Thus, one molecule of benzidine and perchloric acid combines 1:1 by mole ratio.

• Bulletin of the Korean Chemical Society
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• v.30 no.5
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• pp.1139-1142
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• 2009

Refinement of NMR structures by molecular dynamics (MD) simulations with a solvent model has improved the structural quality. In this study, we applied MD refinement with the generalized Born (GB) implicit solvent model to protein structure determined under membrane-like environments. Despite popularity of the GB model, its applications to the refinement of NMR structures of hydrophobic proteins, in which detergents or organic solvents enclose proteins, are limited, and there is little information on the use of another GB parameter for these cases. We carried out MD refinement of crambin NMR structure in dodecylphosphocholine (DPC) micelles (Ahn et al., J. Am. Chem. Soc. 2006, 128, 4398-4404) with GB/Surface area model and two different surface tension coefficients, one for aquatic and the other for hydrophobic conditions. Our data show that, of two structures by MD refinement with GB model, the one refined with the parameter to consider hydrophobic condition had the better qualities in terms of precision and solvent accessibility.

• Bulletin of the Korean Chemical Society
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• v.26 no.1
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• pp.85-90
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• 2005

MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors, this is free of ambiguity of conformational selection and molecular alignment. In this study we tried to include all the data available from the literature, and modeled with the HQSAR technique. Among the parameters affecting fragmentation, connectivity was the most important one for the whole compounds, giving good statistics. Considering additional parameters such as bond specification only slightly improved the model. Therefore connectivity has been found to be the most appropriate to explain the mutagenicity for this class of compounds.