• 대한환경공학회지
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• 제36권6호
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• pp.442-450
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• 2014

본 연구에서는 상수원에서 문제시 되고 있는 미량오염물질의 처리에 대한 연구를 하기 위해선 많은 시간과 비용이 소요되는데, 이를 절감하기 위한 대안으로 양자화학적 기반의 범밀도함수이론(Density Functional Theory, DFT)을 활용하여 물질간의 상호 반응성 및 분해과정을 해석하였다. 본 연구에서 다루고 있는 물질은, 최근 낙동강 수계에서 빈번히 검출되고 있는 Sulfonamide 물질 3종(sulfamethazine, sulfathiazole, sulfamethoxazol)을 선정하였으며, 이론적인 연구로는 DFT모델링, 실험적 연구로는 UV-VIS 및 FT-IR 등의 분광분석을 하여 비교 및 검증을 하였다. DFT모델링을 실시한 결과 Sulfonamide물질의 HOMO(highest occupied molecular orbital)와 오존의 LUMO (lowest unoccupied molecular orbital) 사이에서 반응이 가장 유리하며, Sulfonamide 물질의 HOMO를 가시화 한 결과 Sulfanilamide기에서 전자밀도가 높게 나타나므로 Sulfanilamide기에서 반응이 활발할 것이라 예측되었다. UV-VIS 실험결과 260 nm에서 Sulfanilamide기가 검출되었으며, 오존산화시 검출된 Sulfanilamide기가 빠르게 사라짐을 알 수 있었다. FT-IR분석결과로써 Sulfanilamide기에서도 그 한 부분인 아민기(N-H)에서 가장 활발한 제거반응이 일어남을 알 수 있었으며 이러한 결과로부터 DFT모델링 방법을 통해서 정수처리 공정에 대해서 반응을 예측할 수 있음을 확인하였다.

• 대한화학회지
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• 제29권4호
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• pp.441-447
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• 1985

몇가지 벤즈아닐리드 유도체를 합성하여 광반응될 때 생성물의 구조를 밝혔으며, 메카니즘을 연구하였다. 치환된 아닐린에 benzoyl chloride 유도체를 넣어 아실화하여 benzanilide 유도체를 합성하였다. N, N-dibenzoylaniline 유도체는 뜨거운 benzoyl chloride 유도체에 아닐린을 소량씩 가하여 얻었다. 2-chlorobenzanilide와는 달리 2-methylbenzanilide나 2'-methylbenzanilide는 photo-Fries형 생성물을 주었다. 2-위치에 니트로기가 도입된 benzanilide는 광반응을 하지 않았다. 들뜬 상태가 광반응을 할만큰 충분한 에너지를 갖고 있지 않기 때문이라고 생각한다. N, N-dibenzoylaniline이나 N, N-di-(2-chlorobenzoyl) aniline의 광반응으로 부터 쉽게 photo-Fries형 반응을 할때 단일선 상태가 상관하는것 같다. 왜냐하면 산소가 반응에 아무런 영향이 없기 때문이다. 극성이 작은, 또 점성이 낮은 용매에서 양자수득률이 좋았다. 단일 들뜬상태에서 카르보닐탄소와 질소사이 결합이 끊어져 용매 바구니라디칼 쌍이 되었다가 반전되어 재결합하면 생성물이 된다고 생각된다.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.330-336
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• 2002

A quantum-chemical investigation on the conformations and electronic properties of bis[2-{2-methoxy-4,6-di(t-butyl)phenyl}ethenyl]benzenes (MBPBs) as building block for ${\pi}$-conjugate polymer are performed in order to display the effects of t-butyl and methoxy group substitution and of kink(ortho and meta) linkage. The conjugation length of the polymers can be controlled by substituents and kink linkages of backbone. Structures for the molecules, o-, m-, and p-MBPBs as well as unsubstituted o-, m-, and p-DSBs were fully optimized by using semiempirical AM1, PM3 methods, and ab initio HF method with 3-21G(d) basis set. The potential energy curves with respect to the change of single torsion angle are obtained by using semiempirical methods and ab initio HF/3-21G(d) basis set. The curves are similar shape in the molecules with respect to the position of vinylene groups. It is shown that the conformations of the molecules are compromised between the steric repulsion interaction and the degree of the conjugation. Electronic properties of the molecules were obtained by applying the optimized structures and geometries to the ZINDO/S method. ZINDO/S analysis performed on the geometries obtained by AM1 method and HF/3-21G(d) level is reported. The absorption wavelength on the geometries obtained by AM1 method is much longer than that by HF/3-21G(d) level. The absorption wavelength of MBPBs are red shifted with comparison to that of corresponding DSBs in the same torsion angle because of electron donating substituents. The absorption wavelength of isomers with kink(orth and meta) linkage is shorter than that of para linkage.

• 폴리머
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• 제29권2호
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• pp.107-121
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• 2005

전기인광소자(electrophosphorescent light emitting diodes)의 경우 인광염료내에 있는 중금속에 의해 효과적인 전자 스핀-궤도 결합(spin-orbit coupling)이 가능하며, 이로 인해 일중항 여기자뿐만 아니라 삼중항 여기자로부터 발광이 가능하므로 이론적으로 $100\%$ 내부발광효율을 얻을 수 있다. 본 논문에서는 지난 몇 년 동안 본 연구실에서 진행한 고분자 호스트를 사용한 고분자 전기인광소자의 특성 및 에너지 전이 메커니즘에 대하여 기술하였다. 또한 고분자 전기인광소자에서의 상분리 및 응집현상이 고분자 호스트와 게스트인 인광염료간의 에너지 전이와 소자 특성에 미치는 영향을 규명하였다. 마지막으로 인광염료의 리간드에 치환체 도입 및 리간드 변화에 따른 전이금속화합물의 광학적, 전기적 특성 변화에 대하여 연구하였다.

• Journal of Photoscience
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• 제10권1호
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• pp.9-20
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• 2003

Recent studies on the photoreactivity of l,4-unsaturated systems have changed some ideas that were firmly established in this area of research for many years. Thus, we have described the first examples of 2-aza-di-$\pi$-methane (2-ADPM) rearrangements promoted by triplet-sensitization and by single electron transfer (SET) using electron-acceptor sensitizers. These reactions afford N-vinylaziridine and cyclopropylimine photoproducts in the first examples of di-$\pi$-methane processes that yield three-membered ring heterocycles. l-Aza-1,4-dienes also undergo SET-promoted l-aza-di-$\pi$-methane (l-ADPM) rearrangements via radical-cation intermediates using electron acceptor sensitizers. In some cases, alternative cyclizations yielding different carbocycles and heterocycles have been observed. The l-ADPM and di-$\pi$-methane (DPM) reactions also occur via radical-anion intermediates on irradiation using electron donor sensitizers. On the other hand, the photoreactivity reported for $\beta$,${\gamma}$-unsaturated aldehydes for many years was decarbonylation to the corresponding alkenes. However, our studies demonstrate that these compounds undergo the oxa-di-$\pi$-methane (ODPM) rearrangement with high chemical and quantum efficiency. A comparison of the photochemical reactivity of $\beta$,${\gamma}$-unsaturated aldehydes and corresponding methyl ketones has shown that the ketones do not undergo the ODPM rearrangement while the corresponding aldehydes are reactive by this pathway. Monosubstituted $\beta$,${\gamma}$-unsaturated aldehydes at C-2 undergo the ODPM rearrangement yielding the corresponding cyclopropane carbaldehydes diastereoselectively. Finally, we have described the first examples of reactions, similar to the well know Norrish Type I process, which take place in the triplet excited state of $\beta$,${\gamma}$-unsaturated carbonyl compounds by excitation of the C-C double bond instead of the carbonyl group.

• Bulletin of the Korean Chemical Society
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• 제35권6호
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• pp.1697-1702
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• 2014

A novel complex [$Zn(phen)(o-AB)_2$] [phen: 1,10-phenanthroline o-AB: o-aminobenzoic acid] was synthesized and characterized by elemental analysis and X-ray diffraction single-crystal analysis. The crystal crystallizes in monoclinic, space group P2(1)/c with $a=7.6397(6){\AA}$, $b=16.8761(18){\AA}$, $c=17.7713(19){\AA}$, ${\alpha}=90^{\circ}$, ${\beta}=98.9570(10)^{\circ}$, ${\gamma}=90^{\circ}$, $V=2.2633(4)nm^3$, Z = 4, F(000) = 1064, S = 1.058, $Dc=1.520g{\cdot}cm^{-3}$, $R_1=0.0412$, $wR_2=0.0948$, ${\mu}=1.128mm^{-1}$. The Zn(II) is six coordinated by two nitrogen and four oxygen atoms from the 1,10-phenanthroline and o-aminobenzoic acid to furnish a distorted octahedron geometry. The complex exhibits intense fluorescence at room temperature. Theoretical studies of the title complex were carried out by density functional theory (DFT) B3LYP method. CCDC: 898291.

• 천문학회보
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• 제42권2호
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• pp.42.1-42.1
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• 2017

We present the results from an extensive spectroscopic survey of the central region of the nearby galaxy cluster Abell 2199 (A2199) at z=0.03. By combining 775 new redshifts from the MMT/Hectospec observations with the data in the literature, we construct a large sample of 1624 galaxies with measured redshifts at R<30', which redsults in high spectroscopic completeness at $r_{petro,0}$<20.5 (77%). We use these data to study the kinematics and clustering of galaxies, focusing on the comparison with those of the intracluster medium (ICM) from Suzaku X-ray observations. We identify 406 member galaxies of A2199 at R<30' using the caustic technique. The velocity dispersion profile of cluster members appears smoothly connected to the stellar velocity dispersion profile of the cD galaxy. The luminosity function is well fitted with a Schechter function at $M_r$<-15. The radial velocities of cluster galaxies generally agree well with those of the ICM, but there are some regions where the velocity difference between the two is about a few hundred kilometers per second. The cluster galaxies show a hint of global rotation at R<5' with $v_{rot}=300-600kms^{-1}$, but the ICM in the same region does not show such rotation. We apply a friends-of-friends algorithm to the cluster galaxy sample at R<60' and identify 32 group candidates, and examine the spatial correlation between the galaxy groups and X-ray emission. This extensive survey in the central region of A2199 provides an important basis for future studies of interplay among the galaxies, the ICM, and the dark matter in the cluster.

• Bulletin of the Korean Chemical Society
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• 제31권9호
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• pp.2581-2587
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• 2010

Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

• 한국전기전자재료학회논문지
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• 제27권1호
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• pp.50-55
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• 2014

It was firstly found in 1st group element. Recently, it has been reported on the improvement of efficiency of the OLEDs by introducing thin layer of some carbonate materials of alkali metal. In order to improve the efficiency of OLEDs which is one of the next generation displays, we have studied the electrical characteristics of the device depending on the thickness ratio of the hole-injection layer to the electron-injection layer. Teflon-AF was used as the hole-injection material, and alkali-metal carbonates of $Li_2CO_3$ were used as the electron-injection materials. To obtain a proper thickness ratio, we manufactured. Four types of devices with the thickness ratio of HIL to EIL were made to be 1 : 4, 2 : 3, 3 : 2, and 4 : 1. The results of electrical and optical properties showed that the device with the thickness ratio of 4 : 1 is the most excellent result. In addition, to prepare a four-layer device by inserting the ${\alpha}$-NPD is a hole transporting material was compared with three-layer element. As a result, the maximum luminance, the maximum luminous efficiency, maximum external quantum efficiency of about 124 [%], 164 [%], 106 [%] improve was confirmed.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.441-441
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• 2011

$TiO_2$ nanoparticles were grown on carbon fiber by atomic later deposition (ALD) with TTIP $(Ti(OCH(CH_3)_2)_4$ and $H_2O$ precusors. After sampe surfaces were treated by electron beam (1 MeV, 5 KGy), an improvement in the photocatalytic reacitivity of $TiO_2$ nanoparticles on carbon fiber was observed. An increase in the population of hydroxyl group on $TiO_2$ particles and the oxidation of carbon fiber were found upon e-beam exposure, whereas there was no noticeable changes of their morphology. It implies that those changes in O and C 1s state of $TiO_2$ particles/carbon fiber induced by e-beam treatment could be related to the enhancement of the photocatalytic activity. In contrast, when carbon fiber fully covered with $TiO_2$ thick films was treated with high-energy electron beam under same conditions, the improvement of photocatalytic activity as well as any changes in XPS spectra (Ti 2p, O 1s and C 1s) could not be found.