• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.392-399
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• 2011

Two conformations of benzoic acid derivatives ($NH_2$, OH, H, F, Cl, CN, NO, $NO_2$) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O-H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

• The Journal of Korean Institute of Electromagnetic Engineering and Science
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• v.11 no.7
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• pp.1211-1217
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• 2000

The three-dimensional finite-difference time-domain (FDTD) method and the two-dimensional quasi-static formulation have been used to calculate the characteristic impedance and the microwave effective index of coplanar waveguide structures on Lithium Niobate ($LiNBO_3$) single crystal substrates with a yttria-stabilized zirconia (YSZ) or $SiO_2$ buffer layer. The results shown can be a good source to predict the modulator characteristics. The effects of the thin buffer layer and anisotropy of the $LiNBO_3$ crystal (x-cut and z-cut) are discussed. The comparison between the FDTD and quasi-static results shows good agreement. In this paper, the efficient modeling technique of the FDTD method for the coplanar waveguide (CPW) structures based on an anisotropic substrate with a thin buffer layer is developed.

• Journal of the Korean Chemical Society
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• v.50 no.4
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• pp.281-290
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• 2006

The electronic structure and properties of the 1H-indene and mono-sila-1H-indene series have been investigated using basis set of 6-31G(d, p) and hybrid density functional theory. Basic measures of aromatic character derived from structure, molecular orbitals, a variety of magnetic criteria (magnetic isotropic and anisotropic susceptibilities) are considered. Energetic criteria suggest that In(Si7) enjoy conspicuous stabilization. However, by magnetic susceptibility isotropic this system are among the least aromatic of the family: Within their isomer series, In(Si4) is the most aromatic using this criteria. Natural bond orbital (NBO) analysis method was performed for the investigation of the relative stability and the nature of the 8-9 bonds in 1H-indene and mono-sila-1H-indene compounds. The results explained that how the p character of natural atomic hybrid orbital on X8 and X9 (central bond) is increased by the substitution of the C8 and C9 by Si. Actually, the results suggested that in these compounds, the X8-X9 bond lengths are closely controlled by the p character of these hybrid orbitals and also by the nature of C-Si bonds. The magnitude of the molecular stabilization energy associated to delocalization from X8-X9 and to * X8-X9 bond orbital were also quantitatively determined. Molecular orbital (MO) analysis further reveal that all structure has three delocalized MOs and two delocalized MOs and therefore exhibit the aromaticity.

• Journal of the Korean Wood Science and Technology
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• v.33 no.6 s.134
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• pp.79-86
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• 2005

Aspen wood (Populus tremuloides, L.) was biotreated with Ceriporiopsis subvermispora for 1, 2, 4, and 6 weeks to observe the physical/chemical modification of wood components. Milled wood lignins (MWLs) isolated from each decayed wood were analyzed by gel permeation chromatography (GPC) and nitrobenzene oxidation (NBO). As fungal treatment was progressed, lignin contents continuously decreased up to 20% after 6-week treatment. The lignin polymer could be fragmented to low-molecular phenolics, which make an enhancement of alkali solubility. Holocellulose contents were not affected severely during the period of fungal treatment, only reduction of 5~6% compared to the control. Xylose contents were decreased gradually from 23.4% to 18% after 6 weeks, whereas alpha-cellulose remained almost unchanged. Gel permeation chromatography (GPC) indicates that molecular weight of lignin undergoes a slight decrement for 4 weeks of fungal treatment. Nitrobenzene oxidation revealed that total yield of NBO products of lignins were lowered ca 20% after fungal treatment. Sum of syringaldehyde and syringic acid are remarkably decreased. However, increment of sum of vanillin and vanillic acid was surprisingly observed. These results work as indirect evidence that a specific lignolytic reaction, maybe selective demethoxylaytion of S-lignin, can occur during fungal treatment of aspen wood by C. subvermispora.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3265-3268
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• 2013

The multi-hydrogen bonded systems with the solvated electrons are investigated at the B3LYP/6-311++$G^{**}$ basis set level. The symmetrical linear geometrical characteristic is common for the dimer systems, while for the tetramer system, the tetrahedron configuration is generated. The NBO charge analyses demonstrate that the multi-hydrogen-multi-electron (mH-ne) coupling exist in these anion systems, as is supported by the electrostatic potential and the molecular orbital analyses. The positive chemical shift value of the central hydrogen ($H_c$) and the negative chemical shift value of the terminal hydrogen ($H_t$) indicate that the $H_c$ is electronegative while the $H_t$ is electropositive, respectively. Strong coupling between two central hydrogen atoms is demonstrated by the large spin-spin coupling constants. The solvated electron donates significant contributions for the stability of these systems.

• Bulletin of the Korean Chemical Society
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• v.31 no.10
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• Korean Journal of Materials Research
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• v.18 no.5
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• pp.235-240
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• 2008

This paper presents results and observations obtained from a study of the optical and thermal properties of alkali tellurite depending on the composition. Fourier transform infrared (FT-IR) spectra showed evidence of chemical modification from $TeO_4$ trigonal bipyramids (tbp) to $TeO_3$ trigonal pyramids (tp) in tellurite glasses. The optical band gaps of the different glass samples calculated using Tauc's method were found to range from 3.5-3.8 eV. The glass transition temperature (Tg) and glass stability (${\Delta}T$) of alkali tellurite glasses were investigated, as $M_2O$ [M: Li, Na, K] amounted to 25 mol%, through the use of differential thermal analysis (DTA). The coefficient of thermal expansion (CTE) was measured in a thermo mechanical analysis (TMA) with a slow heating rate after the glass samples were annealed. The results confirm that the optical band gap of alkali tellurite glasses depends on the Te-O-Te structural relaxation related to the ratio of bridging/non bridging oxygen (BO/NBO). In contrast, the thermal properties are related to the ionic field strength of the Te-O-M and M-O-M bonds, and the Te-O-Te breakage depends on the ratio of BO/NBO.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.201-204
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• 2002

The rates of the aminolysis of S-phenyl substituted-acetate series $(RC(=O)SC_6H_4Z$, with R=Me, Et, i-Pr, t-Bu and Bn) with benzylamines $(XC_6H_4CH_2NH_2)$ are not correlated simply with the Taft's polar $({\sigma}^{\ast})$ and/or steric effect constants $(E_s)$ of the substituents due to abnormally enhanced rate of the substrate with R=Et. Furthermore, the cross-interaction constant, ${\rho}x_z$ , is the largest with R=Et. These anomalous behaviors can only be explained by invoking the vicinal bond $({\sigma})$-antibond $({\sigma}^{\ast})$ charge transfer interaction between C-$C{\alpha}$ and C-S bonds. In the tetrahedral zwitterionic intermediate, $T^{\pm}$ , formed with R=Et the vicinal ${\sigma}_{c-c}-{\sigma}^{\ast}_{c-s}$ delocalization is the strongest with an optimum antiperiplanar arrangement and a narrow energy gap, ${\Delta}{\varepsilon}={\varepsilon}_{{\sigma}^{\ast}}-{\varepsilon}_{\sigma}$. Due to this charge transfer interaction, the stability of the intermediate increases (with the concomitant increase in the equilibrium constant K (= $k_a/k_{-a}$)) and also the leaving ability of the thiophenolate leaving group increases (and hence $k_b$ increases) so that the overall rate, $k_n\;=\;Kk_b$, is strongly enhanced. Theoretical support is provided by the natural bond orbital (NBO) analyses at the B3LYP/6-31+$G^{\ast}$ level. The anomaly exhibited by R=Et attests to the stepwise reaction mechanism in which the leaving group departure is rate limiting.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.941-948
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• 2010

Ab initio and density functional theory methods have been employed to study all theoretically possible conformers of fluoroacetic acid. Molecular geometries and energetic of cis and trans monomers and cis dimers in gaseous phase have been obtained using HF, B3LYP and MP2 levels of theory, implementing 6-311++G(d,p) basis set. It was found that cis rotamers are more stable. In addition, it was found that in comparison with acetic acid the strength of hydrogen bonding in fluoroacetic acid decreased. The infrared spectrum frequencies and the vibrational frequency shifts are reported. Natural population and atom in molecule analysis performed to predict electrostatic interactions in the cyclic H-bonded complexes and charges. The proton transfer reaction is studied and activation energy is compared with acetic acid proton transfer reaction.

• Journal of the Korean Institute of Telematics and Electronics
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• v.24 no.3
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• pp.510-516
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• 1987

An analysis and numerical computations relating to the coupling of optical modes between two neighboring waveguides are discussed. The waveguides are fabricated with Lithium Niobate as guide 1 and Vanadium Oxide as guide 2. In a wave guide system that incorporates two lossless guides, a complete transfer of power from one guide to another can occur when the waveguides are (1) identical or (2) the modes in each guide have identical phase constants. Here we discuss the coupling effects when the guides are dissimilar with respect to both geometry and losses. In thers results, we show that power transfer can occur between the two guides, one lossy and the other lossless, provided the phase matched condition is satisfied. When properly coupled, the power attenuation varies according to the amount of coupling.