• Journal of the Korean Chemical Society
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• v.30 no.2
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• pp.172-180
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• 1986

The Hammett's substituent constants were analyzed for the substituted-benzoic acid, -benzene and -naphthalene by LCAO MO method. Hammett's ${\sigma}$-values have been theoretically proved to treat as the sum of independent contribution of inductive effect and resonance effect. That is, Is (static inductive effect) and Id (dynamic inductive effect) corresponding to inductive effect are chosen as net charge and approximate self atom polarizability indices respectively, and ${\Delta}E^{HOMO}$ which is the difference in HOMO energy level between substituted molecule and unsubstituted molecule as resonance effect. In conclusion, it has been found that the observed ${\sigma}$-values depend on the sum of Id, Is and ${\Delta}E^{HOMO}$.

• Journal of the Korean Applied Science and Technology
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• v.27 no.1
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• pp.1-5
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• 2010

HOMO(the highest occupied molecular orbital) and LUMO(the lowest unoccupied molecular orbital) of four recalcitrant polycyclic aromatic hydrocarbons (PAHs) were calculated by MOPAC program(CaChe Co). The previous papers which reported experimental results about radical reaction of PAHs were reviewed. The reported radical reaction positions of four PAHs corresponded with predicted positions in which ${\Delta}E$(HOMO-LUMO) was high. From these results, it appears that determining the ${\Delta}E$(HOMO-LUMO) of a PAH is a promising method for predicting the radical reaction position.

• Analytical Science and Technology
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• v.20 no.1
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• pp.61-69
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• 2007

The geometrical parameters, total and relative energies, vibrational frequencies, the HOMO-LUMO energy gap, and reorganization energies for the neutral molecule, anion, and cation of $C_{16}H_{16}O_3$ have been determined using density functional method (DFT). The highest level of theory employed in this study is $B3LYP/6-311G^{**}$. Harmonic vibrational frequencies were determined at the $B3LYP/6-311G^{**}$ level of theory. All positive vibrational frequencies were obtained to confirm minimum structures. The HOMO-LUMO energy gap and reorganization energies were calculated to predict the charge transport property of liquid-crystal.

• Journal of Electrochemical Science and Technology
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• v.8 no.2
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• pp.96-100
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• 2017

Iridium(III) bis(2-phenylpyridinato-$N,C^{2^{\prime}}$)acetylacetonate ($(ppy)_2Ir(acac)$), a green dopant used in organic light-emitting devices (OLEDs), was subjected to electrochemical characterization to estimate its formal oxidation potential ($E^{o^{\prime}}$), HOMO energy level ($E_{HOMO}$), electron transfer rate constant ($k^{o^{\prime}}$), and diffusion coefficient ($D_o$). The employed combination of voltammetric methods, i.e., cyclic voltammetry (CV), chronocoulometry (CC), and the Nicholson method, provided meaningful insights into the electron transfer kinetics of $(ppy)_2Ir(acac)$, allowing the determination of $k^{o^{\prime}}$ and $D_o$. The quasi-reversible oxidation of $(ppy)_2Ir(acac)$ furnished information on $E^{o^{\prime}}$ and $E_{HOMO}$, allowing the latter parameter to be easily estimated by electrochemical methods without relying on expensive and complex ultraviolet photoemission spectroscopic (UPS) measurements.

• Advances in environmental research
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• v.1 no.4
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• pp.257-276
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• 2012

QSAR models for chlorinated alkenes were developed between $E_{HOMO}$ and their chlorine and carbon content. The aim is to provide valid QSAR model which is statistically validated for $E_{LUMO}$ prediction. Different molecular descriptors, $N_{Cl}$, $N_C$ and $E_{HOMO}$ have been used to take into account relevant information provided by molecular features and physicochemical properties. The best model were selected using Partial Least Square (PLS) and Multiple Linear Regression (MLR) led to models with satisfactory predictive ability for a data set of 15 chlorinated alkene compounds.

• Journal of Korean Philosophical Society
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• v.126
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• pp.191-212
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• 2013

Cet article consiste ${\grave{a}}$ critiquer $l'{\acute{e}}conomie$ libidinale, $subordonn{\acute{e}}e$ ${\grave{a}}$ l'ordre phallique qui coupe les flux libidinaux. La notion lacanienne du $d{\acute{e}}sir$ qui est $focalis{\acute{e}}e$ sur le manque, ne pourrait prendre en compte la dimension $cr{\acute{e}}ative$ et productive du $d{\acute{e}}sir$ qui est $li{\acute{e}}e$ ${\grave{a}}$ la perspective deleuzienne et guattarienne du $d{\acute{e}}sir$. La $possibilit{\acute{e}}$ de la $d{\acute{e}}rive$ et de la $d{\acute{e}}stratification$ des flux libidinaux pourrait se mener vers la notion du "homo surplus", laquelle est la notion $in{\acute{e}}dite$ que j'ai $cr{\acute{e}}e$. Le surplus est ce qui $d{\acute{e}}passe$ la logique phallogocentrique par son $immensurabilit{\acute{e}}$ et sa surabondance. Dans cette perspective, la critique virulente de la notion du plaisir $cantonn{\acute{e}}$ dans la partie $g{\acute{e}}nitale$, $s^{\prime}op{\grave{e}}re$ avec l'analyse de la jouissance qui est non phallique; Cette jouissance non phallique est $li{\acute{e}}e$ ${\grave{a}}$ l'agencement non $lin{\acute{e}}aire$ et multiple des pratiques sexuelles $in{\acute{e}}dites$ et radicales.

• Korean Journal of Materials Research
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• v.19 no.9
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• pp.510-515
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• 2009

The compound of 2,6-Bis[(9-phenylcarbazolyl)ethenyl]naphthalene (BPCEN-1), 2-[6-{1-Cyano-2-(9-phenylcarbazoly)vinyl}naphthyl]-3-(9-phenylcarbazolyl)acrylonitrile (BPCEN-2), 2,6-Bis[{4-(1-naphthy l)phenylamino} styrenyl] naphthalene (BNPASN-1), 2-[6-{1-Cyano-2-(naphthylphenylaminophenyl) vinyl}naphthyl]-3-(naphthylphenylaminophenyl)acrylonitrile (BNPASN-2) was analyzed electrochemically and spectroscopically and can be obtained by bonding phenylcarbazolyl, naphthylphenylaminophenyl and -CN ligands to 2,7-naphthalene. The electrochemical and spectroscopic study resulted in the P-type (BPCEN-1, BNPASN-1) being changed to N-type (BPCEN-2, BNPASN-2) according to -CN bonding despite having the same structure. The value of band gap(Eg) was revealed to be small as HOMO had shifted higher and LUMO lower. The Eg value for naphthylphenylaminophenyl ligand was reduced because it has a smaller HOMO/LUMO value than that of phenylcarbazolyl from a structural perspective. The electrochemical HOMO/LUMO values for BPCEN-1, BPCEN-2, BNPASN-1, BNPASN-2 were measured to be 5.55eV / 2.83eV, 5.73eV / 3.06eV, 5.48eV / 2.78eV, and 5.53eV / 2.98eV, respectively. By -CN ligand, the UV max, Eg and PL max were shifted to longer wavelength in their spectra and the luminescence band could be also confirmed to be broad in the photoluminescence (PL) spectrum.

• Bulletin of the Korean Chemical Society
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• v.19 no.5
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• pp.527-530
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• 1998

This paper presents the electrochemistry and molecular orbital (MO) picture of a series of conformationally-restricted thioxantone derivatives. A series of $C_2-substituted$ thioxanthones were examined to probe the electronic influence of the substituent on the electrooxidation and electroreduction sites (i.e., on the electron densities at the 10-and 9-positions), respectively. In the presence of "electrophoric" groups such as C=O and S, characteristic electrochemical reduction and oxidation responses are observed. The electrochemical reaction was diffusion-controlled, because the $I_p/{\upsilon}^{1/2}$ ratio was constant for the anodic and cathodic wave of thioxantone derivatives. These substituent effects are presented in terms of correlations of oxidation (or reduction) potentials with the highest occupied molecular orbital (HOMO), or lowest unoccupied molecular orbital (LUMO) energies, respectively. There is good correlation between energies of the HOMO vs. $E_{pa}^{(+)}$ and energies of the LUMO vs. $E_{pc}^{(-)}$. Frontier Molecular Orbital (FMO) is changed by the functional group of thioxanthones. FMO energy level was offered us the information about the electron transfer direction, and the coefficient of FMO was offered the information about the electron transfer position. Sulfur atom has an important effect on oxidation potential, $E_{pa}^{(+)}$ and the carbonyl carbon has an important effect on reduction potential, $E_{pc}^{(-)}$. Therefore we were appreciated that the contribution of sulfur atom for the $E_{pa}^{(+)}$ and HOMO energies is larger than the contribution of carbonyl group for the $E_{pc}^{(-)}$ and LUMO energies.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.227-227
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• 2014

OLED 소자에 사용되는 유기물들은 대부분 전자에 비해 정공의 이동속도가 매우 빨라 소자 효율의 손실이 일어난다. 본 연구에서는 이러한 전하 이동도의 불균형에 의한 OLED 소자 성능의 감소를 개선하기 위해 HBL (hole blocking layer) 물질로 BCP (HOMO : 6.5 eV, LUMO : 2.83 eV)를 도입하였다. 그러나 BCP의 LUMO 값이 약 3 eV를 가지기 때문에 전자의 이동에 영향을 미치는 것으로 예상되어 더 높은 효율을 가지는 소자를 제작하기 위해 host 물질을 상용물질(PGH02)로 교체하였다. PGH02의 HOMO 값은 약 5.86 eV로 소자에 사용된 HTL (hole transport layer)의 HOMO 값(5.54 eV)에 비해 높은 값을 가지기 때문에 HBL의 역할 역시 가능하여 소자의 성능이 상당히 개선되는 것을 확인할 수 있었다. 또한 전하 이동도의 균형을 맞추기 위해 ETL 물질로는 기존에 많이 사용되고 있는 Alq3 (${\mu}{\sim}10-5cm2/Vs$)에 비해 이동도가 10배 이상 빠른 Bebq2 (${\mu}{\sim}10-4cm2/Vs$)를 사용하였다. HTL (hole transport layer) 물질로는 상용물질(LHT 259)를 사용하였고, LHT 259의 전하 이동도는 FET (field effect transistor)를 제작하여 측정하였다. 이를 기반으로 하여 ETL과 HTL의 두께를 조절하여 전하 이동도가 균형을 이루는 OLED 소자를 제작하기 위해 실험을 진행하였다.

• Journal of Environmental Science International
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• v.19 no.6
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• pp.755-759
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• 2010

Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at $1.5{\AA}$ distance by CAChe MOPAC 2000 program. These results were compared to those reported experimental results. Reaction positions of all four PAHs corresponded with predicted positions in which ${\Delta}$E(HOMO-LUMO) was approximately 4.7. Finally oxygen of OH radical combined with PAH and quinone form of products were produced. These results indicate that the proposed determining the ${\Delta}$E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc.