• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.2937-2942
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• 2012

We have theoretically investigated the magnetic properties of N-confused porphyrin (NCP), tetraphenyl-N-confused porphyrin (TPNCP) and their substituted derivatives with O, S and Se heteroatoms (2ONCP, 2STPNCP, 2SeNCP, 2OTPNCP, etc.) by using DFT method. In the minimum energy structures of the 2OTPNCP, the two couples opposite phenyl substitutes are staggered. In the case of TPNCP, 2STPNCP and 2SeTPNCP, two phenyls being respectively close to or opposite to N-confused pyrrole are found to be pointed the same direction, whilst others are in the opposite direction. Based on the equilibrium structures, the $^1H$ chemical shifts and nucleus-independent chemical shifts (NICS) are calculated in this paper. The ${\pi}$ current density being induced by the tridimensional perpendicular magnetic field transmits the inner section of the pyrrole segments for NCP and TPNCP. As for their substituted derivatives with O, S and Se atoms, the current path passes through the outer section of the two heterorings. The NICS values at the ring critical points of the heterorings are much lower (in absolute value) than those of which is at the center of an isolated pyrrole molecule. The $^1H$ NMR for ${\beta}H$ atoms of the heterorings decreases from O, S to with Se.

• The Journal of Information Technology
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• v.3 no.4
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• pp.13-21
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• 2000

The thesis is for the analysis of the current trend adapted for the method of the test information exchange in the environment of the internal circuit in case of PCB design, The design process is most powerful for improving test characteristics among the entire process of PCB. The PCB is more and more difficult to test as the processes proceed because the nodes become more and more complicated. The data exchange for improving PCB test performance should be easy in order to provide more reliable products in the shorter period. The design technology oriented for the test makes the PCB and its components tested reliably and quickly so that it can effectively improve the quality of the PCB and largely reduce the time and cost of the test development, In addition it can make the substantial standardization In improve the speed of the repeated test and treatment so that the Period of development can be shorter. Also, it helps to effectively detect the potential defects of the products, so that highly reliable PCB can be produced.

• Proceedings of the Korean Magnestics Society Conference
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• 2011.06a
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• pp.129-129
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• 2011

The limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of properties and electronic structures of seven layered $Pt_3Ni$ (001), (110), and (111) surfaces. The first principle method based on density functional theory (DFT) is carried out. It is found that the bulk $Pt_3Ni$ has a ferromagnetic ground state with the ordered fcc type L12 structure, which is in good agreement with other results. Non magnetic Pt has the induced magnetic moment due to the strong hybridization between 3d Ni and 5d Pt. The magnetic moment of Pt and Ni enhanced on the surface of each due to surface effect however the magnetic moment of surface Pt in the Pt-segregated Pt3Ni (111) decreased and the magnetic moment of Ni in Ni rich subsurface increased significantly. The calculated d band centers of Pt explain the possibilities for oxygen absorption and play the important roles in altering the catalytic properties. The spin polarized densities of states are presented in order to understand physical properties of Pt in different surfaces in detail.

• Bulletin of the Korean Chemical Society
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• v.35 no.6
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• pp.1697-1702
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• 2014

A novel complex [$Zn(phen)(o-AB)_2$] [phen: 1,10-phenanthroline o-AB: o-aminobenzoic acid] was synthesized and characterized by elemental analysis and X-ray diffraction single-crystal analysis. The crystal crystallizes in monoclinic, space group P2(1)/c with $a=7.6397(6){\AA}$, $b=16.8761(18){\AA}$, $c=17.7713(19){\AA}$, ${\alpha}=90^{\circ}$, ${\beta}=98.9570(10)^{\circ}$, ${\gamma}=90^{\circ}$, $V=2.2633(4)nm^3$, Z = 4, F(000) = 1064, S = 1.058, $Dc=1.520g{\cdot}cm^{-3}$, $R_1=0.0412$, $wR_2=0.0948$, ${\mu}=1.128mm^{-1}$. The Zn(II) is six coordinated by two nitrogen and four oxygen atoms from the 1,10-phenanthroline and o-aminobenzoic acid to furnish a distorted octahedron geometry. The complex exhibits intense fluorescence at room temperature. Theoretical studies of the title complex were carried out by density functional theory (DFT) B3LYP method. CCDC: 898291.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3495-3501
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• 2014

A novel crystal, the mono-protonated metformin acetate (1), was obtained and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. It was found that one of the imino group in the metformin cation was protonated along with the proton transfer from the secondary amino group to the other imino group. Its crystal structure was then compared with the previously reported diprotonated metformin oxalate (2). The difference between them is that the mono-protonated metformin cations can be linked by hydrogen bonding to form dimers while the diprotonated metformin cations cannot. Both of them are stabilized by intermolecular hydrogen bonds to assemble a 3-D supermolecular structure. The four potential tautomer of the mono-protonated metformin cation (tautomers 1a, 1b, 1c and 1d) were optimized and their single point energies were calculated by Density Functional Theory (DFT) B3LYP method based on the Polarized Continuum Model (PCM) in water, which shows that the most likely existed tautomer in human cells is the same in the crystal structure. Based on the optimized structure, their Wiberg bond orders, Natural Population Analysis (NPA) atomic charges, molecular electrostatic potential (MEP) maps were calculated to analyze their electronic structures, which were then compared with the corresponding values of the diprotonated metformin cation (cation 2) and the neutral metformin (compound 3). Finally, the possible tautomeric mechanism of the mono-protonated metformin cation was discussed based on the observed phenomena.

• Journal of Korea Multimedia Society
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• v.13 no.3
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• pp.457-466
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• 2010

In this paper, we propose a new method for detecting digital forgery that identify interpolated region between digital composited images. For detecting the interpolation factor and the tampered regions, we perform two algorithms: The first algorithm is to estimate the interpolation factors using the differential equation for forgery image along the horizontal, vertical, and diagonal directions, respectively; The second algorithm is to scan the interpolation factors along each direction for detection areas as the mask of the optical window size($64{\times}64$) in order to find out the forgery region. A detection map of the forgery is classified with the magnitude of estimated interpolation factors into colors. This detection map can be used to find out interpolated regions from the tampered image. Experimental results demonstrate the proposed algorithms are proven on several examples. We also show the proposed approach is to accurately detect interpolated regions from digital composite images.

• The Korean Journal of Pesticide Science
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• v.9 no.3
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• pp.191-198
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• 2005

Hippuryl-L-histidyl-L-leucine (Hip-L-His-L-Leu, HHL) is the known substrate of ACE, which used often in inhibition kinetic study to design new inhibitor. Here we use HHL molecule as a template to predict pharmacophore which can interact with residues in active site of AnCE, new potential insecticide target protein. To explain physicochemical properties related to molecular geometry and conformational change in reaction field as well as electron density of atoms associated to pharmacophores, geometry optimization, NMR chemical shifts and natural population analysis were performed by ab initio and DFT method. Calculated NMR chemical shifts showed good agreement with the experimental ones and obtained electron densities were used for analyzing pharmacophores of corresponding atoms. Finally, we could extract aye pharmacophores related to hydrophobic aliphatic and aromatic site, hydrogen bonding donor and acceptor site and Zn binding site from the HHL molecule.

• Bulletin of the Korean Chemical Society
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• v.35 no.2
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• pp.587-596
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• 2014

A new ${\pi}$-stacked donor-acceptor (D-A) system, [Ru(1-([2,2'-bipyridine]-6-yl-methyl)-3-(2-cyclohexa-2',5'-diene-1,4-dionyl)-1H-imidazole)(2,2':6',2"-terpyridine)]$[PF_6]_2$ (ImQ_T), has been synthesized and characterized. Similar to its precedent, [Ru(6-(2-cyclohexa-2',5'-diene-1,4-dione)-2,2':6',2"-terpyridine)(2,2':6',2"-terpyridine)]$[PF_6]_2$ (TQ_T), this system has a cofacial alignment of terpyridine (tpy) ligand and quinonyl (Q) group, which facilitates an electron transfer through ${\pi}$-stacked manifold. Despite the presence of lowest-energy charge transfer transition from the Ru-based-HOMO-to-Q-based-LUMO (MQCT) predicted by theoretical calculations by using time-dependent density functional theory (TD-DFT), the experimental steady-state absorption spectrum does not exhibit such a band. The selective excitation to the Ru-based occupied orbitals-to-tpy-based virtual orbital MLCT state was thus possible, from which charge separation (CS) reaction occurred. The photo-induced CS and thermal charge recombination (CR) reactions were probed by using ultrafast visible-pump/mid-IR-probe (TrIR) spectroscopic method. Analysis of decay kinetics of Q and $Q^-$ state CO stretching modes as well as aromatic C=C stretching mode of tpy ligand gave time constants of <1 ps for CS, 1-3 ps for CR, and 10-20 ps for vibrational cooling processes. The electron transfer pathway was revealed to be Ru-tpy-Q rather than Ru-bpy-imidazol-Q.

• Research in Community and Public Health Nursing
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• v.15 no.4
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• pp.618-627
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• 2004

Purpose: To investigate the dental health status of kindergarten children according to their oral health behavior. Method: The subjects were 172 kindergarten children aged 5. A structured questionnaire was used for dental health behavior and oral health status were examined by dentist and bacteria in salivary. Result: 1. Mean score of oral health behavior of children was 4.69 points (SD1.65) with the highest score being 13. No significant differences were observed according to sex, except using tooth paste. A total 71.5% of subjects brushed their tooth twice a day, 9.9% of them once a day, 18.6% of them three times a day, 19.2% of children brushed their teeth after breakfast and lunch, 89.5% of then after dinner, 5.8% of them before going to bed, 18.6% of children brushed correctly, 79.7% of them used tooth paste with fluorine, 3.5% of them regularly examined oral cavity, 84.4% of them took cariogenic food without any restrain, 67.1% of them were observed with oral cavity by their mother. 2. Streptococcus mutans and lactobacilli in the saliva was $3.66({\times}106CFU/m{\ell})\;and\;1.05({\times}103CFU/m{\ell})$, respectively. No significant differences were observed according to sex, while lactobacilli were significantly lower in those children who had regular dental examinations. 3. The index of plaque was 1.56 and the boys were significantly higher than the girls. The mean dft was 4.99. No significant differences were observed according to sex, while the children whose oral cavity was observed regular were significantly lower than those who were not observed. Conclusion: As a whole the practice of oral health behavior of the kindergarten children was poor, and regular dental examinations and oral cavity observations affect their dental health status. These results suggest that intensive dental health education was needed not only for the pre-school children but also their parents and teachers.

• Journal of Advanced Marine Engineering and Technology
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• v.40 no.9
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• pp.818-823
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• 2016

Millimeter wave (mm-wave) communication systems provide high data rates owing to the large bandwidths available at mm-wave frequencies. Recently, analogue and digital combined beamforming, namely "hybrid beamforming" has drawn attentions owing to its ability to realize the required link margins in mm-wave systems. Taking into account the radio frequency (RF) hardware limitations, such as the analogue phase shifter gain constraint and the low resolution of the phase controller, we introduce an uplink hybrid beamforming system that includes discrete Fourier transform (DFT) based "fixed" analogue beamforming. We adopt a zero-forcing (ZF) multiple-input multiple-output (MIMO) equalizer to eliminate the uplink inter-user interferences. Moreover, to improve the sum-rate performances, we propose a transmit beam selection algorithm which makes the uplink effective channels, i.e., the beamformed channels, become near orthogonal. The effectiveness of the proposed beam selection algorithm was verified through numerical simulations.