• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.832-836
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• 2003

To extend the knowledge of triple bonding between group 6 transition metal and heavier group 14 elements, the structural and bonding aspects of ($η^5-C_5H_5$)$(CO)_2$M≡ER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb) are investigated by hybrid density functional calculations at the B3PW91 level. Substituent effects are also investigated with R = H, Me, $SiH_3$, Ph, $C_6H_3-2,6-Ph_2$, $C_6H_3-2,6-(C_6H_2-2,4,6-Me_3)_2$, and $C_6H_3-2,6-(C_6H_2-2,4,6- iPr_3)_2$.

• Bulletin of the Korean Chemical Society
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• 제30권12호
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• pp.2927-2929
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• 2009

The hydricities of d$^6$ metal hydride complexes in aqueous solution were calculated by using density functional theoretical (DFT) calculations coupled with a Poisson-Boltzmann (PB) solvent model. Hydricity describes the hydride donor ability of the metal-hydrogen bond, which assists in the study of the mechanism of many catalytic processes and chemical reactions that involve transition metal hydrides. The calculation scheme produced hydricity values that were in good agreement with experimental estimation. The inclusion of a water molecule as a weakly bound ligand to five-coordinate metal complexes gave an improved correlation result.

• Current Applied Physics
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• 제18권11호
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• pp.1393-1398
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• 2018

We have investigated Bernal-stacked tetralayer graphene as a function of interlayer distance and perpendicular electric field by using density functional theory calculations. The low-energy band structure was found to be very sensitive to the interlayer distance, undergoing a metal-insulator transition. It can be attributed to the nearest-layer coupling that is more sensitive to the interlayer distance than are the next-nearest-layer couplings. Under a perpendicular electric field above a critical field, six electric-field-induced Dirac cones with mass gaps predicted in tight-binding models were confirmed, however, our density functional theory calculations demonstrate a phase transition to a quantum valley Hall insulator, contrasting to the tight-binding model prediction of an ordinary insulator.

• 한국농촌건축학회논문집
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• 제10권4호
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• pp.33-40
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• 2008

This paper aims to clarify the spatial form and functional transition of Korean traditional shop house in Maehwa marketplace, Uljin. The general form of Korean traditional shop house of Maehwa marketplace was the timbered house of the tin roof built in the 1960s. As the scale of a building being comparatively small-scale, building area is $60m^2$ and the yard was mainly made behind the building. When the spatial form of Korean traditional shop house is considered, the composition of 4 by 2 is most. And in the front of a building, the shop is located, and when the back of a building prepares a residence, integration of a sales function and a habitation function is seen. The shop of Korean traditional shop house is converted into living space by change of the function, and the position is the middle of a front of building. This is considered as what inherited the Korean lifestyle. And the last, Although it is not different from the appearance of the shop house of other areas, since there are few grades of the change in comparison, the extension situation of Korean traditional shop house is recognized as an example important for future research.

• Bulletin of the Korean Chemical Society
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• 제27권6호
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• pp.881-885
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• 2006

We have employed a technique of corona excited supersonic expansion to generate electronically excited but jet-cooled o-tolunitrile. The vibronically well-resolved emission spectrum of the jet-cooled o-tolunitrile in the $S_{1}\rightarrow S_{0}$ transition was recorded in the uv region using a Fourier transform spectrometer equipped with a Quartz-uv beam splitter. The electronic transition and vibrational mode frequencies in the ground electronic state were accurately determined from the analysis of the spectra observed.

• Bulletin of the Korean Chemical Society
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• 제29권1호
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• pp.181-186
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• 2008

2,5-Di-(2'-hydroxyethoxy)-4'-nitrostilbene (3) was prepared and polycondensed with terephthaloyl chloride, adipoyl chloride, and sebacoyl chloride to yield novel T-type polyesters (4-6) containing the NLO-chromophores dioxynitrostilbenyl groups, which constituted parts of the polymer backbones. Polymers 4-6 are soluble in common organic solvents such as acetone and N,N-dimethylformamide. They showed thermal stability up to 260 oC in thermogravimetric analysis with glass-transition temperatures obtained from differential scanning calorimetry in the range 90-95 oC. The second harmonic generation (SHG) coefficients (d33) of poled polymer films at the 1064 nm fundamental wavelength were around 1.42 ´ 10-9 esu. The dipole alignment exhibited high thermal stability up to 5 oC higher than glass-transition temperature (Tg), and there was no SHG decay below 100 oC due to the partial main-chain character of polymer structure, which is acceptable for NLO device applications.

• Bulletin of the Korean Chemical Society
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• 제25권11호
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• pp.1657-1660
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• 2004

Several critical geometries associated with the rearrangement of $CH_3SNO_2\;to\;CH_3SONO$ are calculated with the density functional theory (DFT) method and compared with those of the ab initio molecular orbital methods. There are two probable pathways for this rearrangement, one involving the transition state of an oxygen migration and the other through the homolytic decomposition to radicals. The reaction barrier via the transition state is about 60 kcal/mol and the decomposition energy into radicals about 35 kcal/mol, suggesting that the reaction pathway via the homolytic cleavage to radical species is energetically favorable. Since even the homolytic cleavage requires large energies, the rearrangement reaction is unlikely without the aid of catalysts.

• 대한화학회지
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• 제57권2호
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• pp.216-220
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• 2013

The hydroalumination of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.

• Current Optics and Photonics
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• 제5권3호
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• pp.243-249
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• 2021

In this paper, the sensing characteristics of a double cladding fiber (DCF) long-period fiber grating (LPFG) to the surrounding refractive index (SRI) are studied. The outer cladding of the DCF plays the role of the overlay, thus, the mode transition (MT) phenomenon of DCF can be induced by etching the outer cladding radius instead of coating overlays. The response characteristics of the effective refractive index (ERI) of the cladding mode to the outer cladding radius are analyzed. It is found that in the MT range, the change rate of ERIs of cladding modes is relatively larger than that for other ranges. Further, based on the features of the mode transition region (MTR), the phase-matching curve of the 11^th cladding mode is investigated, and the response of the DCF-LPFG to the SRI is characterized by the change of wavelength intervals between the dual peaks under different outer cladding radii. The numerical simulation results show that the SRI sensitivity is greatly improved, which is available to 3484.0 nm/RIU with the fitting degree 0.998 in the SRI range of 1.33-1.37. The proposed DCF-LPFG can provide new theoretical support for designing the DCF-LPFG refractive index sensor with excellent performances of sensitivity, linearity and structure.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.453-459
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• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.