• Textile Coloration and Finishing
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• v.24 no.3
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• pp.158-164
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• 2012

Rhodamine dyes belong to xanthene family has excellent photostability and photophysical properties. In rhodamine dyes, Rhodamine 6G and its precursors also have xanthene chromophore and it shows high fluorescent quantum yield. Rhodamine 6G derivates are simple to synthesis and its high sensitivity and water solubility are suitable as good chemosensor. In this regard, Rhodamine 6G derivates which have selectivity to specific metal cation can used to detect various heavy metal ions. In this study, rhodamine 6G derivatives were synthesized by reaction of rhodamine 6G hydrazide and glyoxal and 4-phenyl thiosemicarbazide and it showed colorimetric and fluorescence sensing toward $Hg^{2+}$ ion. This novel chemosensor was analyzed and measured on UV-Vis and fluorescence spectrophotometer. HOMO/LUMO values were also calculated by computational calculation.

• Textile Coloration and Finishing
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• v.20 no.5
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• pp.41-46
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• 2008

Recently, computational calculation of molecular energy potentials and electrochemical reduction/oxidation behaviors are of very importance in view point of prediction of dye's properties such as energy levels and bandgaps of absorption. This can be influenced by their different constituents or substituents in chromogen molecules. Structural conformations and properties with computational modeling calculation are numerically simulated, which are fully or partly based on fundamental laws of physics. In addition, cyclic voltammetric measurement was used to obtain the experimental redox potential values, which were compared to the computed simulation values.

• Textile Coloration and Finishing
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• v.26 no.1
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• pp.7-12
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• 2014

Nowdays, fluorescent rhodamine chemosensors have attracted a worldwide interest due to its ability to selectively detect heavy and transition metal cations. Due to the importance in environmental and biological toxic effects, the developments of fluorescent chemosensors have been received considerable attention in recent. Especially, a rhodamine-based chemosensor probes have been proved to be useful by exhibiting the efficient "off-on" fluorescence switching toward selected metal cations. This fluorophore can undergo the transformation from non-fluorescent and colorless spirolactam derivative to fluorescent ring-open form. In this study, a new fluorescent chemosensor was synthesized using rhodamine B through two-step procedures, and its selectivity and related optical property were characterized. Selectivity and sensitivity was found toward $Cu^{2+}$ guest molecules and then related optical properties of rhodamine B based fluorescent chemosensor compound were characterized using discussed. In addition, computational calculation was used to determine the HOMO/LUMO values.

• Journal of the Korean Chemical Society
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• v.37 no.4
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• pp.448-452
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• 1993

To find out a correlation between anti-folate activity and physical properties of folate analogues, geometric parameters, dipole moment, net charges, HOMO and LUMO energies were calculated. The electronic properties do not give any correlations with inhibition of folate reductase, but the calculated geometries show some correlations.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1925-1928
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• 2012

Adsorption of alkali metals (Li, Na, and K) on the surface of magnesium oxide nanotubes (MgONTs) with different diameters was investigated using density functional theory. According to the obtained results, the most stable adsorption site was found to be atop the oxygen atom of the tube surface with adsorption energies in the range of -0.25 to -0.74 eV. HOMO-LUMO gap ($E_g$) of the tubes dramatically decreases upon the adsorption of the alkali metals, resulting in enhancement of their electrical conductivity enhancement. The order of $E_g$ decrement caused by the metal adsorption is as follows: K > Na > Li. The results suggest that the MgONTs were transformed from semi-insulator to semiconductor upon the alkali metal adsorption. Increasing the tube diameter, the HOMO/LUMO gap of the pristine tube is enhanced and adsorption energies of the alkali metals are decreased.

• Textile Coloration and Finishing
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• v.25 no.3
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• pp.159-164
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• 2013

Pyrene based molecule has been synthesized through the reaction of pyrene-1-carboxaldehyde and 4- phenylthiosemicarbazide in this research. The pyrene based molecule showed specific optical properties such as absorption and emission changes after mixing with fluoride in DMSO. The phenomenon is induced by the interaction of the molecule and fluoride. This interaction may affect to electron distributions and potential energy levels. In this regard, synthesized pyrene based molecule has been investigated for its electron distributions and HOMO/LUMO energy levels depending on interaction with fluoride. The absorption measurement, cyclicvoltammograms and computational method were investigated to calculate and compare energy potential levels.

• Journal of the Korean Chemical Society
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• v.63 no.5
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• pp.352-359
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• 2019

The most important parameter of organic molecules for energy harvesting application focuses mainly on their band gap (HOMO-LUMO). In this report, we synthesized differently substituted 1,3,5-triazine based organic molecule which on future processing can be used in organic electronics like solar cells and OLED's. The energy gap of the synthesized novel analogue was calculated using cyclic voltammetry, UV-Visible spectroscopy and compared with density functional theory (DFT) studies.

• 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 the Korean Chemical Society
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• v.36 no.1
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• pp.38-43
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• 1992

The Hammett's substituent constants were interpreted for substituted stilbenes by HMO method. The appropriate quantum chemical indices are chosen as independent contribution of the inductive and the resonance effects for substituent constants. It has been found that theoretical values, ${\sigma}_p{^{th}}$, defined as sum of the net charge, self atom polarizability and difference in HOMO energy between substituted- and unsubstituted-stilbenes, correlated with experimental Hammett's substituent constants. The dipole moments were found to be correlated with differences in ${\sigma}_p{^{th}}$ between two substituents for disubstituted stilbenes. It has been also found that transition optical spectra, ${\lambda}_{max}$ of the substituted stilbenes depend on difference between the HOMO and the LUMO energy as expected.

• 한국정보디스플레이학회:학술대회논문집
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• 2009.10a
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• pp.108-111
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• 2009

We have determined the electronic energy level alignment at the interface between 4,4'-bis-N-phenyl-1-naphthylamino biphenyl (NPB) and 1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile (HAT-CN) using ultraviolet photoelectron spectroscopy (UPS). The highest occupied molecular orbital (HOMO) of 20 nm thick HAT-CN film was located at 3.8 eV below the Fermi level. Thus the lowest unoccupied molecular orbital (LUMO) is very close to the Fermi level. The HOMO position of NPB was only about 0.3 eV below Fermi level at NPB/HAT-CN interface. This enables an easy excitation of electrons from the NPB HOMO to the HAT-CN LUMO, creating electron-hole pairs across this organic-organic interface. We also study the interaction of HAT-CN with a few metallic surfaces including Ca, Cu, and ITO using UPS and ab-inito electronic structure calculation techniques.