• Journal of the Korean Magnetic Resonance Society
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• v.25 no.2
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• pp.24-32
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• 2021

Two new sesterterpenes, including a known sesterterpene, were isolated from the marine sponge Haliclona sp. collected in the Gageo island, Korea. One of the new sesterterpenes (1) was an unusual compound possessing a spiroketal moiety and the other (2) represented a four ring-fused skeleton. The planar structure of compound 1 was identical to gombaspiroketals A and B isolated from the marine sponge Clathria gombawuiensis, but the configuration for the two chiral centers was different each other. On the other hand, the skeletal structure of compound 2 was similar to that of phorone A isolated from Phorbas sp. and a compound from C. gombawuiensis, except for one configuration at C-8. However, in comparing the ¹H and ¹³C NMR spectral data, the proton and carbon chemical shifts for the three compounds were almost consistent. The NOESY spectrum revealed that the C-8 configuration of 2 was reversed to that of the two reported compounds. The configuration for compound 2 was supported by quantum mechanical calculation for the carbon chemical shifts and DP4+ probability for the protons and carbons of 2.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.193.2-193.2
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• 2016

We evaluate the change in defects in the oxidized SiO2 grown on 4H-SiC (0001) by plasma assisted oxidation, by comparing with that of conventional thermal oxide. In order to investigate the changes in the electronic structure and electrical characteristics of the interfacial reaction between the thin SiO2 and SiC, x-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), DFT calculation and electrical measurements were carried out. We observed that the direct plasma oxide grown at the room temperature and rapid processing time (300 s) has enhanced electrical characteristics (frequency dispersion, hysteresis and interface trap density) than conventional thermal oxide and suppressed interfacial defect state. The decrease in defect state in conduction band edge and stress-induced leakage current (SILC) clearly indicate that plasma oxidation process improves SiO2 quality due to the reduced transition layer and energetically most stable interfacial state between SiO2/SiC controlled by the interstitial C.

• Journal of the Institute of Convergence Signal Processing
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• v.9 no.4
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• pp.295-303
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• 2008

In general, transform domain adaptive filters show faster convergence speed than the time domain adaptive filters, but the amount of calculation increases dramatically as the filter order increases. This problem can be solved by making use of the subband structure in transform domain adaptive filters. In this paper, to increase the convergence speed on the generalized subband decomposition FIR adaptive filters, a structure of the adaptive filter with subfilter of dyadic sparsity factor in wavelet transform domain is designed. And, in this adaptive filter, the equivalent input in transform domain is derived and, by using the input, the convergence properties for the LMS algorithm is analyzed and evaluated. By using this sub band adaptive filter, the inverse system modeling and the periodic noise canceller were designed, and, by computer simulation, the convergence speeds of the systems on LMS algorithm were compared with that of the subband adaptive filter using DFT(discrete Fourier transform).

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.11a
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• pp.109-110
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• 2008

We have performed a density functional theory study to investigate the reaction of the $HfCl_4$ molecule on $H_2O$ terminated Si (001)-$(2\times1)$ surface. The reaction of the $HfCl_4$ molecule is more favorable on OH-terminated site than H-terminated site. The first $HfCl_4$ molecule is adsorbed on a OH-terminated site with 0.21 eV energy benefit. The second $HfCl_4$ molecule is adsorbed on the most adjacent OH-terminated site of the first molecule and the energy benefit is 0.28 eV. The third and forth molecules have same tendency with the first and second ones. The adsorption energies of the fifth and sixth $HfCl_4$ molecules are 0.01 eV, -0.06 eV respectively. Therefore, we find that the saturation Hf coverage is approximately 5/8 of the available hydroxyl site, which is $2.08\times10^{14}/cm^2$. Our model is well matched with an experimental study by reference.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.11a
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• pp.293-294
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• 2008

CaO stabilized cubic-$HfO_2$ is studied by using Density Functional Theory with GGA. When a Ca atom is substituted for a Hf atom, an oxygen vacancy is produced to satisfy the charge neutrality condition. When the oxygen vacancy is located at the first nearest site from the Ca atom, the total energy of $HfO_2$ is the most favorable. We calculate the energy barriers for the oxygen vacancy migration. The energy barriers between the first and the second nearest sites, the second and the third nearest sites, and the third and fourth nearest sites are 0.2, 0.5, 0.24 eV, respectively. The oxygen vacancies at the third and fourth nearest sites from the Ca atom represent the oxygen vacancies in undoped $HfO_2$. Therefore, the energy barrier for oxygen migration in $HfO_2$ gate dielectricis is 0.24eV, which can explain a leakage origin of gate dielectric.

• 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.

• 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.

• Korean Journal of Materials Research
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• v.19 no.3
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• pp.137-141
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• 2009

Density functional theory was utilized to investigate the growth of an indium nanowire on a Si (001) buckled surface. A site between the edge of two Si dimers is most favorable when the first In atom is adsorbed on the surface at an adsorption energy level of 2.26 eV. The energy barriers for migration from other sites to the most favorable site are low. When the second In atom is adsorbed next to the first In atom to form an In dimer perpendicular to the Si dimer row, the adsorption energy is the highest among all adsorption sites. The third In atom prefers either of the sites next to the In dimer along the In dimer direction. The fourth In atom exhibited the same tendency showed by the second atom. The second and fourth In adsorption energy levels are higher than the first and third levels as the In atoms consume the third valence electron by forming In dimers. Therefore, the In nanowire grows perpendicular to the Si dimer row on the Si (001) surface, as it satisfies the bonding of the three valence electrons of the In atoms.

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• Bulletin of the Korean Chemical Society
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• v.34 no.8
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• pp.2403-2407
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• 2013

The hybrid density-functional (B3LYP/6-31G(d,p)) method was used to analyze the substitution effect on the $C_{20}H_{20}$ cage based on calculation of the frontier orbitals of fifteen $C_{20}H_{17}(OH)_3$ derivatives. All substitution products were geometrically optimized without constraints and confirmed by frequency analysis. The results suggest that the cis-1 cis-1 cis-2 regioisomer is the most stable isomer, which implies that hydrogen bonding exerts a stronger effect on the relative energies of the trihydroxide than long-range interactions. Thus, this supports the experimental result in which the bisvicinal tetrol was of particular preparative-synthetic interest. While the LUMO of each of the $C_{20}H_{17}(OH)_3$ regioisomers was equivalently delocalized over the void within the cage, the HOMO was limitedly delocalized on substituents and carbons in close proximity to the substituents. The characteristics of the HOMO of each of the regioisomers vary based on the substitution sites. This indicates that the 15 regioisomers of each $C_{20}H_{20}$ trisubstituted derivative might undergo an entirely different set of characteristic chemical reactions with electrophilic reagents. The results further suggest that the penta-substituted OH groups on the surface of the fullerene cage are more likely to be localized on a pentagon than to be homogeneously delocalized.