• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.415-420
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• 2013

Effect of chemical substitution at the para-position of the thiophenoxyl radical has been theoretically investigated in terms of energetics, structures, charge densities and orbital shapes for the ground and first electronically excited states. It is found that the adiabatic energy gap increases when $CH_3$ or F is substituted at the para-position. This change is attributed to the stabilization of the ground state of thiophenoxyl radical through the electron-donating effect of F or $CH_3$ group as the charge or spin of the singly-occupied molecular orbital is delocalized over the entire molecule especially in the ground state whereas in the excited state it is rather localized on sulfur and little affected by chemical substitutions. Quantitative comparison of predictions based on four different quantum-mechanical calculation methods is presented.

• Bulletin of the Korean Chemical Society
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• 제30권1호
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• pp.205-213
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• 2009

This study reports on the geometry optimizations and electronic structure calculations for methyl pyropheophorbide (MPPa), tropolonyl methyl pyropheophorbides (TMPPa, ITMPPa), and cationic tropolonyl methyl pyropheophorbides ($TMPPa^+{{\cdot}BF_4}^-,\;ITMPPa^+{{\cdot}BF_4}^-,\;TMPPa^+,\;and\;ITMPPa^+$) using Local Spin Density Approximation (LSDA/ 6-31G*) and the Restricted Hatree-Fock (RHF/6-31G*) level theory. From the calculated results, we found that substituted cationic tropolonyl groups have larger structural effects than those of substituted neutral tropolonyl groups. The order of structural change effects is $ITMPPa^+ > ITMPPa^+{{\cdot}BF_4}^-$ > ITMPPa, as a result of the isopropyl group. Because it is an electron-releasing group, the substituted isopropyl group electronic effect on a 3-position tropolone increases the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital (HOMO-LUMO) energy gap. It was constituted that the larger the cationic characters of these photosensitizers, the smaller the HOMOLUMO band gaps are. The orbital energies of the cationic systems and the ions are stronger than those of a neutral system because of a strong electrostatic interaction. However, this stabilization of orbital energies are counteracted by the distortion of chlorin macrocycle, which results in a large destabilization of chlorin-based compound HOMOs and smaller destabilization of LUMOs as shown in TMPPa (ITMPPa), $TMPPa^+{{\cdot}BF_4}^- (ITMPPa^+{{\cdot}BF_4}^-),\;and\;TMPPa^+\;(ITMPPa^+)$ of Figure 6 and Table 6-7. These results are in reasonable agreement with normal-coordinate structural decomposition (NSD) results. The HOMO-LUMO gap is an important factor to consider in the development of photodynamic therapy (PDT).

• Journal of Applied Biological Chemistry
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• 제50권3호
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• pp.109-114
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• 2007

Sar1p is a ras-related GTP-binding protein that functions in intracellular protein transport between the endoplasmic reticulum (ER) and the Golgi complex. The effector domain of Ras family proteins is highly conserved and this domain is functionally interchangeable in plant, yeast and mammalian Sar1. Using a recombinant Brassica sar1 protein (Bsar1p) harboring point mutations in its effector domain, we here investigated the ability of Sar1p to bind and hydrolyze GTP and to interact with the two sar1-specific regulators, GTPase activating protein (GAP) and guanine exchange factor (GEF). The T51A and T55A mutations impaired Bsar1p intrinsic GTP-binding and GDP-dissociation activity. In contrast, mutations in the switch domain of Bsar1 did not affect its intrinsic GTPase activity. Moreover, the P50A, P54A, and S56A mutations affected the interaction between Bsar1p and GAP. P54A mutant protein did not interact with two regulating proteins, GEF and GAP, even though the mutation didn't affect the intrinsic GTP-binding, nucleotide exchange or GTPase activity of Bsar1p.

• 보존과학회지
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• 제25권3호
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• pp.293-298
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• 2009

Polyvinyl butyral (Butvar) 원재와 silane계 첨가제를 iso-propyl alcohol에 용해시킨 도자기 복원용 메움제를 제조하였다. 이는 원하는 정도로 경도의 조절이 가능하고 접착 강도와 전단 강도에서 매우 우수한 결과를 나타내었으며 충진성, 수축성, 도색성 등에서도 일반적으로 사용되는 에폭시계 메움제와 같은 결과들을 나타내고 있었다. 특히, 현재 일반적으로 사용되는 에폭시계 메움제의 문제점인 황변 현상과 복원 가역성을 해결함으로서, 도자기의 복원의 항구성과 지속적인 안정성을 부여할 수 있을 것으로 보인다. 또 본 메움제를 이용하여 삼천사지 분청사기를 복원하였으며 복원 후, 이를 재 용해하여 메움제를 완벽히 제거하는 과정을 통하여 복원의 가역성도 보이고자 하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.146-146
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• 2016

Zinc Oxide (ZnO) was known as a promising material for surface acoustic wave devices, gas sensors, optical devices and solar cells due to piezoelectric material, large band gap of 3.37 eV and large exciton binding energy of 60 meV at room temperature. In particular, the alignment of ZnO nanostructures into ordered nanoarrays can bring about improved sensitivity of devices due to widen the surface area to catch a lot of gas particle. Oxygen plasma treatment is used to specify the nucleation site of round patterned ZnO nanorods growth. Therefore ZnO nanorods were grown on a quartz substrate with patterned polystyrene monolayer by hydrothermal method after oxygen plasma treatment. And then, we carried out nanostructures by adjusting the diameter of the arranged ZnO nanorods according to polystyrene spheres of various sizes. The obtained ZnO nanostructures was characterized by X-ray diffraction (XRD), Field emission scanning electron microscopy (FE-SEM).

• 대한화학회지
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• 제49권1호
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• pp.72-77
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• 2005

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.365-366
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• 2013

• 공업화학
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• 제10권1호
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• pp.105-111
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• 1999

현재 iron silicide막을 제작하고 있는 방법은 열처리를 수행함으로써 막의 계면 상태가 좋지 않으나 플라즈마를 이용하였을 때는 열처리를 수행하지 않으므로 양질의 막을 얻을 수 있다. 본 실험에서 제작된 막은 Raman 스펙트럼 $250cm^{-1}$에서 나타난 Fe와 Si의 진동모드와 FT-IR에 의해 유기화합물 뿐만 아니라 Fe-Si의 결합이 형성되었음을 확인하였다. 또한 플라즈마의 높은 에너지에 의해 낮은 기판 온도에서 에피택시 성장이 진행되는 동안 iron silicide는 [220]/[202], [115] 등과 같은 격자구조를 갖는 ${\beta}$-상으로 성장하였다. 제조된 막의 band gap은 1.182~1.174 eV의 값을 가지고, 광학적 에너지갭을 3.4~3.7 eV의 값을 나타내었다. 막 내의 유기화합물에 의해 유발되는 Urbach tail과 sub-band-gap 흡수가 관측되었다. 따라서 플라즈마를 이용하여 제작된 막은 단일결정이 성장되어 양질의 박막을 얻을 수 있음을 확인하였다.

• Transactions on Electrical and Electronic Materials
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• 제16권1호
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• pp.5-9
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• 2015

Optical and electrical properties were studied for Antimony doped tin oxide thin films from precursors containing 10, 30, 50, and 70 atom% of Sb deposited on bare sodalime silica, barrier layer coated sodalime silica, and pure silica glass substrates by sol-gel spinning technique. The direct band gaps were found to vary from 3.13~4.12 eV when measured in the hv range of 2.5~5.0 eV, and varied from 4.22~5.08 eV when measured in the range of 4.0~7.0 eV. Indirect band gap values were in the range of 2.35~3.11 eV. Blue shift of band gap with respect to bulk band gap and Moss-Burstein shift were observed. Physical thickness of the films decreased with the increase in % Sb. Resistivity of the films deposited on SLS substrate was in the order of $10^{-2}$ ohm cm. Sheet resistance of the films deposited on barrier layer coated soda lime silica glass substrate was found to be relatively less.

• Rapid Communication in Photoscience
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• 제5권2호
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• pp.18-20
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• 2016

Through quantum chemical means, we inspect the energetics of the singlet oxygen formation with fluorescent proteins in their triplet excited states. By placing an oxygen molecule at varying distances, we discover that the energetic driving force for the singlet oxygen formation does not depend strongly on the chromophore $-O_2$ distance. We also observe that the chromophore vibrations contribute much to the energy gap modulation toward the surface crossing. Based on our computational results, we try to draw a series of rationalizations of different photostabilities of different fluorescent proteins. Most prominently, we argue that the chance of encountering a surface crossing point is higher with a protein with a lower photostability.