• Bulletin of the Korean Chemical Society
• /
• v.33 no.6
• /
• pp.1998-2004
• /
• 2012

We carried out DFT calculations for monohydrated sulfuric and phosphoric acids. We are interested in clusters which differ in orientation of hydrogen atoms only. Such molecular complexes are close in energy, since they lie in the vicinity of the global minimum energy structure on the flat potential energy surface. For monohydrated sulfuric acid we identified four different isomers. The monohydrated phosphoric acid forms five different conformers. These systems are difficult to study from the theoretical point of view, since binding energy differences in several cases are very small. For each structure, we calculated harmonic vibrational frequencies to be sure that if the optimized structures are at the local or global minima on the potential energy surface. The analysis of calculated -OH vibrational frequencies is useful in interpretation of infrared photodissociation spectroscopy experiments. We employed four different DFT functionals in our calculations. For each structure, we calculated binding energies, thermodynamic properties, and harmonic vibrational frequencies. Our analysis clearly shows that DFT approach is suitable for studying monohydrated inorganic acids with different hydrogen atom orientations. We carried out MP2 calculations with aug-cc-pVDZ basis set for both monohydrated acids. MP2 results serve as a benchmark for DFT calculations.

• Transactions of the Korean Society of Automotive Engineers
• /
• v.12 no.1
• /
• pp.106-113
• /
• 2004

Most of mechanical structures are composed of many substructures connected to one another by various types of mechanical joints. In automotive engineering, it is important to study these connected structures under various dynamic forces for the evaluations of fatigue life and stress concentration exactly. In this study, the dynamic response of vehicle structure to external forces is classified an inverse problem involving strains from the experiment and the analysis. The practical dynamic forces are determined by the combination of the analytical and experimental method with analyzed strain by quasi-static finite element analysis under unit force and with measured strain by a strain gage under driving load, respectively. In a stressed body, inter-molecular chemical bonds are failed beyond the certain magnitude. The failure of molecular structure in material is considered as a time process of which rate is determined by mechanical stress. That is, the failure of inter-molecular chemical bonds is the fatigue lift of material. This kinetic concept is expressed as lethargy coefficient. And S-N curve is obtained with the lethargy coefficient from quasi-static tensile test. Equivalent practical dynamic force is obtained from the identification of practical dynamic force for one loading point. Using the practical dynamic force and S-N curve, fatigue life of a window pillar is analyzed with FEM under the identified force by the procedure of above mentioned.

• Bulletin of the Korean Chemical Society
• /
• v.17 no.7
• /
• pp.643-647
• /
• 1996

1,2-Disubstituted chiral calix[4]arene "25-(3,5-dinitrobenzoyloxy)-26-methoxy-27,28-dihydroxycalix[4]arene" was synthesized by the reaction of 25-(3,5-dinitrobenzoyloxy)-calix[4]arene with methyl iodide in the presence of K2CO3. Methylation was occurred at the 26-position of calix[4]arene. The partial cone conformation and 1,2-substitution were characterized based on the 1H NMR, 13C NMR and X-ray diffraction analysis. The crystal structure has been determined by X-ray diffraction method. The crystals are orthorhombic, Pbca, a=10.652(1), b=17.687(1), c=32.247(3) Å, Z=8, V=6075.4(9) Å3, Dc=1.38gcm-3. The intensity data were collected on an Enraf-Nonius CAD-4 Diffractometer with a graphite monochromated Cu-Kα radiation. The structure was solved by direct method and refined by full-matrix least-squares methods to a final R value of 0.050 for 2368 observed reflections. The molecule is in the partial cone conformation. It has two strong intramolecular hydrogen bonds of O(1D)-H…O(1C)-H…O(1B).

• Journal of the Korean Chemical Society
• /
• v.21 no.6
• /
• pp.434-439
• /
• 1977

The electronic structures of 4-pyridone and lutidone are studied by the SCF MO-CI PPP method and by the configuration analysis method. The spectral data are consistent with the values calculated by the method. The polarization of $S_1({\pi},{\pi}^*)$ state is along the long molecular axis in both compounds. The lowest $({\pi},{\pi}^*)$1 state shows significant charge transfer (16∼18%) from ${\pi}$ bonding orbital of C=O moiety to ${\pi}^*$ antibonding orbital of divinyl amine moiety. The lowest triplet state shows much larger charge transfer (24∼29 %) but in opposite direction compared to that of $S_1({\pi},{\pi}^*)$ state.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.4
• /
• pp.1212-1220
• /
• 2013

The human coagulation factor XI (FXI) is a serine protease that plays a significant role in blocking of the blood coagulation cascade as an attractive antithrombotic target. Selective inhibition of FXIa (an activated form of factor XI) disrupts the intrinsic coagulation pathway without affecting the extrinsic pathway or other coagulation factors such as FXa, FIIa, FVIIa. Furthermore, targeting the FXIa might significantly reduce the bleeding side effects and improve the safety index. This paper reports on a docking-based three dimensional quantitative structure activity relationship (3D-QSAR) study of the potent FXIa inhibitors, the chloro-phenyl tetrazole scaffold series, using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) methods. Due to the characterization of FXIa binding site, we classified the alignment of the known FXIa inhibitors into two groups according to the docked pose: S1-S2-S4 and S1-S1'-S2'. Consequently, highly predictive 3D-QSAR models of our result will provide insight for designing new potent FXIa inhibitors.

• Journal of the Korean Electrochemical Society
• /
• v.14 no.3
• /
• pp.145-151
• /
• 2011

ZnSe, as a II-VI compound semiconductor which has a wide band gap in the visible region is applicable to the various fields such as laser diode, display and solar cell. By using the electrochemical deposition method, ZnSe thin film was synthesized on the ITO glass substrate. The synthesis of ZnSe grains and their structure having zinc blende shape were verified through the analysis of XRD and SEM. UV spectrophotometric method determined the band gap as the value of 2.76 eV. Applying the DFT (Density Functional Theory) in the molecular dynamics, the band structure of ZnSe grains was analyzed. For ZnSe grains with zinc blende structure, the band structure and its density of state were simulated using LDA (Local Density Approximation), PBE (Perdew Burke Ernzerhof), and B3LYP (Becke, 3-parameter, Lee-Yang-Parr) functionals. Among the calculations of energy band gap upon each functional, the simulated one of 2.65 eV based on the B3LYP functional was mostly near by the experimental measurement.

• Applied Microscopy
• /
• v.45 no.1
• /
• pp.23-31
• /
• 2015

Dark field (DF) transmission electron microscopy image has become a popular characterization method for two-dimensional material, graphene, since it can visualize grain structure and multilayer islands, and further provide structural information such as crystal orientation relations, defects, etc. unlike other imaging tools. Here we present microstructure of graphene, particularly, using DF imaging. High-angle grain boundary formation wass observed in heat-treated chemical vapor deposition-grown graphene on the Si substrate using patch-quilted DF imaging processing, which is supposed to occur by strain around multilayer islands. Upon the crystal orientation between layers the multilayer islands were categorized into the oriented one and the twisted one, and their local structure were compared. In addition information from each diffraction spot in selected area diffraction pattern was summarized.

• Journal of Korean Vacuum Science & Technology
• /
• v.6 no.3
• /
• pp.116-119
• /
• 2002

A performance of a new positron polarimeter is investigated by simulation using a charged-particle trajectory program. The results of the ray tracing are presented along with the details of the design parameters and projected system performance. A ray tracing analysis indicates that this design is capable of effectively transmitting positrons at beam energies varying from 0.1 to 30 keV within the beam diameter of 2-6mm. However, the observed reflection of the positrons(lower than 2 keV) at 12 kGauss indicated that further refinement of beam design is needed to produce a better positron polarimeter.

• Journal of the Institute of Electronics Engineers of Korea SD
• /
• v.42 no.6 s.336
• /
• pp.17-22
• /
• 2005

Organic-inorganic hybrid type thin films are the next generation candidates as low-k materials. SiOC films are analyzed the bonding structure by the red and blue chemical shift using the fourier transform infraredspectra. Conventional chemical shift of organic chemistry is a red shift, but hybrid type SiOC films were observed the red and blue shift. The chemical shift originates from the interaction between the C-H bond and high electronegative atoms, and the blue shift in SiOC films is caused by the porosity due to the increase of the electron rich group such as much methyl radicals. The bonding structures of SiOC films are also divided into the Si-O-C cross-link structure and the Si-O-C cage-link structure due to the chemical shifts. The Si-O-C cross-link structure progressed the adhesion attributed to the C-H bond elongation in the reason of the red shift, and the dielectric constant also decreases.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2000.02a
• /
• pp.212-212
• /
• 2000

Since the first obserbvation of carbon nanotubes, extensive researches have been done for the synthesis using arc discharge, laser vaporization, and plasma-enhanced chemical vapor deposition. Carbon nanotubes have unique physical and chemical properties and can allow nanoscale devices. Vertically aligned carbon nanotubes with high quality on a large area is particularly important to enable both fundamental studies and applications, such as flat panel displays and vacuum microelectronics. we have grown vertically aligned carbon nanotubes on a large area of Si substrates by thermal chemical vapor deposition using C2H2 gas at 750-950$^{\circ}C$. we deposited catalytic metal on Si susbstrate using thermal evaporation. The nanotubes reveal highly purified surface. The carbon nanotubes have multi-wall structure with a hollow inside and it reveals bamboo structure agreed with base growth model. Figure 1 shows SEM micrograph showing vertically aligned carbon nanotubes whih were grown at 950$^{\circ}C$ on a large area (20mm${\times}$30mm) of Si substrates. Figure 2 shows TEM analysis was performed on the carbon nanotubes grown at 950$^{\circ}C$ for 10 min. The carbon nanotubes are multi-wall structure with bamboo shape and the lack of fringes inside the nanotube indicates that the core of the structure is hollow. In our experiment, carbon nanotubes grown by the thermal CVD indicate base growth model.