• Proceedings of the Korean Vacuum Society Conference
• /
• 2012.02a
• /
• pp.473-473
• /
• 2012

유기발광소자는 낮은 구동전압, 빠른 응답속도, 넓은 시야각 등의 장점으로 소형 디스플레이에 사용되며 차세대 조명으로 관심을 받고 있다. 고효율의 유기발광소자를 제작하기 위해서 다양한 유기 인광물질 합성 및 연구가 진행되고 있으며, 다양한 호스트 물질을 사용하여 전자와 정공의 주입을 향상하여 고효율의 인광 유기발광소자를 제작하였다. 본 논문에서는 발광층에 N,N'-dicarbazolyl-3,5-benzene (mCP)와 1,3,5-tri(phenyl-2-benzimidazole)-benzene (TPBi)를 혼합 호스트로 사용하였으며 tris(2-phenylpyridine)iridium ($Ir(ppy)_3$)청색 인광물질을 도핑하여 고효율의 인광 유기발광소자를 제작하였다. 유기발광소자의 발광층에 단일 호스트와 혼합 호스트의 전기적 및 광학적 특성을 비교 분석하여 전자 및 정공 수송 메커니즘을 규명하였다. 혼합 호스트 TPBi의 lowest unoccupied molecular orbital (LUMO) 준위와 엑시톤 저지층 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (BCP)의 LUMO 준위와 비슷하여 전자의 주입을 향상시키는 역할을 하며, 다른 혼합 호스트 mCP는 highest occupied molecular orbital (HOMO)와 정공수송층 N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1'-biphenyl-4,4'-diamine (NPB)의 HOMO와 비슷하여 정공의 주입을 향상시키는 역할을 하여, $Ir(ppy)_3$에 전자와 정공의 주입이 향상되어 고 효율의 인광 유기발광소자를 제작할 수 있었다. 이와 같은 실험결과는 인광 유기발광소자의 호스트 물질에 따른 전하주입 메커니즘을 설명 하였으며 고효율의 인광 유기발광소자 제작에 도움을 줄 것이다.

• Applied Chemistry for Engineering
• /
• v.23 no.3
• /
• pp.289-292
• /
• 2012

Au electrodes modified with self-assembled monolayers (SAMs) were used to control the work function of source/drain electrodes in triethylsilylethynyl anthradithiophene (TES ADT)-based organic thin film transistors (OTFTs). By using benzothiol (BT) and pentafluorobenzothiol (PFBT) SAMs, the hole injection barrier between Au and the highest occupied molecular orbital (HOMO) of TES ADT was controlled. After a solvent annealing, TES ADT OTFTs with PFBT SAM-treated Au electrodes were found to exhibit high field-effect mobilities of $0.05\;cm^2/Vs$ and on/off current ratios of $10^6$.

• Proceeding of EDISON Challenge
• /
• 2015.03a
• /
• pp.40-47
• /
• 2015

본 연구에서는 일치환된 방향족 화합물의 $NO_2{^+}$ 치환반응에서의 반응성 (reactivity)과 지향성 (regioselectivity)에 대해 분석하였다. 기존의 연구에 따르면, 방향족 고리와 치환체 사이의 ${\sigma}$ 결합을 통한 유발효과와 ${\pi}$ 결합을 통한 공명효과로 인해 벤젠 고리의 전자 분포가 증가하게 되면 반응성이 증가하는 것으로 알려져 있다. 또한 반응중간생성물인 탄소양이온의 안정성을 통해 지향성을 확인할 수 있는 것으로 알려진 바가 있다. 이에 따라, 본 연구에서는 반응성과 지향성이 실험적으로 잘 알려진 7가지의 치환기 (OH, $OCH_3$, $CH_3$, Cl, COOH, CN, $NO_2$)를 선정하여 DFT functional인 B3LYP를 사용하여 natural bond orbital (NBO) 계산을 하였고, 각각의 일치환된 벤젠 고리가 갖는 전자 분포를 ${\sigma}$와 ${\pi}$ 전자로 나누어서 보기로 했다. 그 결과, 일치환된 방향족 고리 치환반응의 반응성과 지향성은 ${\sigma}$ 결합을 통한 유발효과에 의해서는 영향을 받지 않고, 공명 효과로 인한 반응물의 ${\pi}$ 전자 분포에 의해 결정되는 것을 확인할 수 있었다. 이외에도 반응성을 비교 하기 위해 친핵체로 작용하는 일치환된 방향족 고리의 highest occupied molecular orbital(HOMO) 에너지와 친전자체인 $NO_2{^+}$의 lowest unoccupied molecular orbital (LUMO) 에너지의 차이를 비교하였으며, 친핵체의 HOMO 에너지가 높을수록 반응성이 커짐을 알 수 있었다.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.11
• /
• pp.3211-3217
• /
• 2013

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of three D-${\pi}$-A-type organic dyes (C1-1, D5 and TH208) containing identical ${\pi}$-spacers and electron acceptors, but different aromatic amine electron-donating groups (tetrahydroquinoline, triphenylamine and phenothiazine). The coplanar geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating ability of tetrahydroquinoline is stronger than those of triphenylamine and phenothiazine. The computed orbital energy levels of these dyes confirm that the electrons could be injected from the excited dyes to the semiconductor conduction band and the oxidized dyes could be reduced effectively by electrolyte. The TD-DFT results show that the CAM-B3LYP/6-31+G(d, p) is suitable for calculating the absorption spectra. The first absorption band for these dyes is assigned to the HOMO${\rightarrow}$LUMO and HOMO-1${\rightarrow}$LUMO transitions.

• The Research Journal of the Costume Culture
• /
• v.18 no.2
• /
• pp.245-260
• /
• 2010

Collaboration among various fields appear according to rising of snack culture, polarizing phenomenon by a point to value, consumer behavior change giving importance to direct experience, and arrival of high touch age satisfied various needs and desires of consumer. Collaboration progressed limited edition form utilizes famous artist and designer's fame to promote products and upgrade their brand image through a short period agreement. This research aims at analysis about collaboration phenomenon in collaboration manners and characteristics, and understands changed socio-cultural meaning through collaboration expressed in almost all industry for high speedy changing fashion environment. This research utilizes between theoretical study and empirical analysis. For concentrated study, research period limits from 2007 to the present time 2009. This paper's purpose is studying on the socio-cultural meaning through analysis about characteristics of the trend of collaboration expressed in contemporary fashion. This research's results are as follow as; First, common life toward aesthetic surrounding, Second, introduction of high concept, Third, the power of Homo Consmus, Forth, focusing on the intangible elements and the value. This study intends to predict change of fashion design and fashion market for complicated consumer, and present fundamental materials about fashion industry and design development of the future through consideration on concrete aspect and meaning of collaboration expressed in contemporary fashion.

• Journal of the Korean Chemical Society
• /
• v.34 no.3
• /
• pp.248-254
• /
• 1990

Theoretical studies on the electrophilic substitution reactions of five-membered heteroaromatic compounds, furan, pyrrole and thiophene, with isopropyl cation were carried out using the MNDO method. The results indicated that site selectivities of ${\alpha},{\beta}$ and hetero-atoms are not controlled by electrostatic interactions but are determined mainly by charge trasfer stabilization between the HOMO of heteroaromatics and the LUMO of the electrophile. The reactivity order for ${\alpha}\;and\;{\beta}$ positions was pyrrole > furan > thiophene, in agreement with the solution-phase as well as the gas-phase experimental results.

• YAKHAK HOEJI
• /
• v.32 no.1
• /
• pp.80-85
• /
• 1988

QSAR of Salicylic acid derivatives, as anti-inflammatory agent, classified into Group I (not-having-5-phenyl ones) and Group II (having-5-phenyl ones) were investigated by quantum chemical calculations. The results are below: not significant statistically for both of Group I and Group II, but significant for each Group. $potency=-8.46X_{5}+1.639\;n=5\;r=0.77\;se=0.31\;for\;Group\;I.$ $({\pm}4.05)\;({\pm}0.5)$ where $X_5$ means charge of carbon atom bonded to hydroxyl radical. $potency=0.16X_{19}+7427.38HO-6629.85X_{15}+4977.40X_{10}+351.51X_5+3378.84$ $({\pm}0.17)\;({\pm}10.18)\;({\pm}11.70)\;({\pm}33.78)\;({\pm}4.41)\;({\pm}13.13)$ n=7 r=0.99 se=0.019 for Group II. where $X_{19}$ and $X_{15}$ stand for charges of the para carbon and the first carbon atoms in phenyl radical, respectively and $X_{10}$, charge of carboxylic carbon atom, HO, HOMO energy. It seems to be possible to qualitatively predict potency of drug by Pearson's HSAB theory. It means that drug should possess low LUMO energy and high HOMO energy.

• Journal of the Korean Chemical Society
• /
• v.34 no.6
• /
• pp.593-599
• /
• 1990

A series of new, square planar, and mixed-ligand complexes of Ni(Ⅱ), Pd(Ⅱ), and Pt(Ⅱ) have been prepared. From the observation of electronic spectrum for the variation of the ligand substituents, the very intense absorption band in the visible range is by the electronic transition of dithiolene to diimine ligand, HOMO to LUMO. In the various solvent systems the IT band shows the similar behavior to IT transition of mixed-valence dinuclear complexes followed with Hush theory, happens rto dominently by the inner sphere charge transfer transition. The negative solvatochromism represents that the excited-state electric dipole is reduced or reversed by the electronic transition.

• Journal of the Korean Chemical Society
• /
• v.40 no.2
• /
• pp.122-127
• /
• 1996

The PPP-MO method has been used to calculate the $\pi$ electronic excitation energy of fluorane dyes. A good correlation between the absorbed and calculated values for the ${\pi}{\rightarrow}\pi*$ transition was found for fluorane dyes. The effect of substituents on the color of fluorane dye was studied on the basis of these calculated results, i.e. HOMO-LUMO energy levels and $\pi-electron-density$ changes accompanying the first excitation.

• Journal of the Korean Chemical Society
• /
• v.23 no.1
• /
• pp.42-45
• /
• 1979

The experimental procedures of Beckmann rearrangement mostly involve the use of vigorous conditions such as strongly acidic reagents (conc. HCl, $H_2SO_4$, $PCl_5$, etc.) or elevated temperatures, which frequently cause isomerization of ketooximes prior to rearrangement.We have effected the Beckmann rearrangement on $5{\alpha}$-cholestan-3-one oxime using the carbon tetrachloride-triphenylphosphine reagent under mild, neutral conditions to give 3-aza-A-homo-$5{\alpha}$-cholestan-4-one. This new, mild, facile and rapid general method of Beckmann rearrangement is presented, and compared with the classical (more conventional) Beckmann reagent of polyphosphoric acid.