• Analytical Science and Technology
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• v.24 no.6
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• pp.451-459
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• 2011

Eight coordinated terbium(III) complexes, tris (2-pyrazinecarboxylato)(phenanthroline) terbium(III) [$Tb(pzc)_3$(phen)], tris (5-methyl-2-pyrazinecarboxylato) (phenanthroline) terbium(III) [$Tb(mpzc)_3$(phen)] and tris(2-picolinato) (phenanthroline) terbium(III) [$Tb(pic)_3$(phen)], have been synthesized and characterized by Fourier transform infrared (FT-IR), UV-Visible and X-ray photoelectron spectroscopy. Photoluminescence (PL) spectroscopy shows that these complexes emitted strong green luminescence. When powder samples of the $Tb^{3+}$ complexes are examined using time-resolved spectroscopic analysis, the luminescence lifetimes are found to be 0.87 ms and 1.0 ms, respectively. Thermogravimetric analysis reveals the terbium complexes to have good thermal stability up to $333-379^{\circ}C$. Cyclic voltammetry shows that HOMO-LUMO energy gap of the $Tb^{3+}$ complexes ranges from 4.26~4.41 eV. These values are similar to those obtained from the UV-visible spectra. Overall, the synthesized $Tb^{3+}$ complexes may be useful advanced materials for green light emitting devices.

• Applied Chemistry for Engineering
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• v.23 no.6
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• pp.539-545
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• 2012

3-(2-benzotriazolovinyl)thiophene (BVT) was synthesized by the connection of the thiophene with the electron-withdrawing group, benzotriazole, through the vinylene. Its structure was confirmed by FT-IR, $^1H$-NMR, $^{13}C$-NMR and 2D hetero-cosy spectroscopy. Both BVT and 3-octylthiophene (OT) were copolymerized and showed an average molecular weight of 12000 (PDI 2.67) and 15000 (PDI 2.55), respectively. The copolymers were dissolved in the organic solvent such as chloroform, THF, TCE, etc. The mole ratios of BVT and OT in the synthesized copolymers were confirmed as 1 : 1.8 and 1 : 2.8 from $^1H$-NMR spectra. The UV-vis maximum absorption of copolymers appeared at the wavelength of 470 nm and 465 nm and the photoluminescence at ${\lambda}_{max}$ = 662 nm and 641 nm correspond to red-orange light. The band gaps of copolymers at 1.96 eV and 2.02 eV were found to be higher than those of poly(3-octylthiophene). The HOMO energy levels of the copolymers decreased overall in comparison with those of poly(3-octylthiophene), but the overall LUMO energy level increased.

• Applied Chemistry for Engineering
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• v.21 no.2
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• pp.137-141
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• 2010

Poly [4,7-Di-thiophen-2-yl-benzo(1,2,5)thiadiazole]-alt-1,4-bis(dodecyloxy)-2,5-divinylbenzene (PPVTBT) was synthesized by the Heck coupling reaction between 4,7-Di-thiophen-2-yl-benzo(1,2,5)thiadiazole and 1,4-bis(dodecyloxy)-2,5-divinylbenzene. The maximum absorption and band gap of PPVTBT were 550 nm and 1.74 eV, respectively. The HOMO and LUMO energy level of PPVTBT were -5.24 eV and -3.50 eV, respectively. The photovoltaic device based on the blend of PPVTBT and (6)-1-(3-(methoxycarbonyl)propyl)-{5}-1-phenyl[5,6]-$C_{61}$ (PCBM) (1 : 6 by weight ratio) was fabricated. The efficiency of device was 0.16%. The short circuit current density (Jsc), fill factor (FF) and open-circuit voltage (Voc) of the device was $0.74mA/cm^{2}$, 31% and 0.71 V, respectively, under AM 1.5 G and 1 sun condition ($100mA/cm^{2}$).

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.04a
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• pp.36-36
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• 2008

Organic light-emitting device (OLED) have become very attractive due to their potential application in flat panel displays. One important problem to be solved for practical application of full-color OLED is development of three primary color (Red, Green and Blue) emitting molecule with high luminous operation. Particularly, the development of organic materials for blue electroluminescence (EL) lags significantly behind that for the other two primary colors. For this reason, Flu-Si was synthesized and characterized by means of high-resolution mass spectro metry and elemental analyses. Flu-Si has the more wide optical band gap (Eg = 3.86) than reference material (Cz-Si, Eg = 3.52 eV). We measured the photophysical and electrochemical properties of Flu-Si. The HOMO-LUMO levels were estimated by the oxidation potential and the onset of the UV-Vis absorption spectra. The EL properties were studied by the device fabricated as a blue light emitting material with FIrpic.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.235-235
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• 2012

We investigated the energy levels of valence region at the planar junction of poly (3-hexylthiophene) (P3HT) and C61-butyric acid methylester (PCBM) using ultraviolet photoemission spectroscopy (UPS) with ultra high vacuum. These are the most widely used materials for bulk heterojunction (BHJ) organic solar cells due to their high efficiency. In order to make the planar junction, we carried out the electrospray vacuum deposition (EVD) of PCBM onto spin-coated P3HT in high vacuum conditions (${\sim}10^{-5}-10^{-6}$). The planar junction interface exhibited 0.71 eV for the offset between P3HT HOMO and PCBM LUMO, which is different from the gap (0.85 eV) of individual values and is closer to the open circuit voltage of solar cells fabricated with the same material combination.

• Journal of the Korean Applied Science and Technology
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• v.34 no.1
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• pp.101-107
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• 2017

Anthracene has been a motive molecule for the blue-emitting materials in OLED. Since the blue emission needs big band gap between HOMO and LUMO, the blue-emitting materials are rare. In this paper, some anthracene derivatives containing simple aryl groups are synthesized and characterized. Regardless of the substituents the absorption and the emission bands are similar to each other and similar to the derivatives with the bulky silyl groups. The thermal and the CIE tests imply that among the tested 9-(2-naphthyl)-10-phenylanthracene is most promising for the diode. The material for the emission layer has to be investigated, which is simple to be prepared as well as good in the electrical and the thermal properties.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3722-3726
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• 2013

Covalent functionalization of a $Zn_{12}O_{12}$ nano-cage with $CO_2$ molecule in terms of energetic, geometry, and electronic properties was investigated by density functional theory method. For chemisorption configurations, the adsorption energy of $CO_2$ on the $Zn_{12}O_{12}$ nano-cage for the first $CO_2$ was calculated -1.25 eV with a charge transfer of 1.00|e| from the nano-cage to the $CO_2$ molecule. The results show that $CO_2$ molecule was significantly detected by pristine $Zn_{12}O_{12}$ nano-cage, therefore the nano-cage can be used as $CO_2$ storage. Also, more efficient binding could not be achieved by increasing the $CO_2$ concentration. For Physisorption configurations, HOMO-LUMO gap of the configurations has not changed, while slight changes have been observed in the chemisorption configurations.

• Bulletin of the Korean Chemical Society
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• v.9 no.3
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• pp.121-126
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• 1988

The molecular interaction of $Mo_2(OR)_4({\mu}-OR)_2$$ unit has been studied for carbonyl and acetylene ligands by means of extended Huckel calculations. We have extended the extended Hckel calculations to unknown apex bridged $Mo_2(OR)_6({\mu}-X)$ complexes (X = $SO_2$H, and Cl) in order to compare the stability of the complexes. In the $C_2H_2$and H apex bridged complexes, one finds a relatively small HOMO-LUMO gap. However, both complexes are stabilized due to Jahn-Teller distortion. The stability of both complexes is comparable to that of $Mo_2(OR)_6(CO)$ complex. The comparisons and predictions in the stability of known and unknown complexes are the subject of this study.

• Bulletin of the Korean Chemical Society
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• v.15 no.8
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• Journal of Korean Society of Environmental Engineers
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• v.36 no.6
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• pp.442-450
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• 2014

Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.