• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3399-3404
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• 2013

A new accepter unit, pyrrolo[3,2-b]pyrrole-2,5-dione, was prepared and utilized for the synthesis of the conjugated polymers containing electron donor-acceptor pair for OPVs. Pyrrolo[3,2-b]pyrrole-2,5-dione unit, regioisomer of the known pyrrolo[3,4-c]pyrrole-1,4-dione, is originated from the structure of stable synthetic pigment. The new conjugated polymers with 1,4-diphenylpyrrolo[3,2-b]pyrrole-2,5-dione, thiophene and carbazole were synthesized using Suzuki polymerization to generate P1 and P2. The solid films of P1 and P2 show absorption bands with maximum peaks at about 377, 554 and 374, 542 nm and the absorption onsets at 670 and 674 nm, corresponding to band gaps of 1.85 and 1.84 eV, respectively. To improve the hole mobility of the polymer with 1,4-bis(4-butylphenyl)-pyrrolo[3,2-b]-pyrrole-2,5-dione unit, which was previously reported by us, the butyl group at the 4-positions of the N-substituted phenyl group was substituted with hydrogen and methyl group. The field-effect hole mobility of P2 is $9.6{\times}10^{-5}cm^2/Vs$. The device with $P2:PC_{71}BM$ (1:2) showed $V_{OC}$ value of 0.84 V, $J_{SC}$ value of 5.10 $mA/cm^2$, and FF of 0.33, giving PCE of 1.42%.

• Journal of the Korean Chemical Society
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• v.36 no.6
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• pp.802-811
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• 1992

The conformations of several carbene-olefin-transition metal complexes[$(CO)_4M$-(CHX)olefin] (X: $OCH_3,\;NHCH_3,\;SCH_3$, M: C, Mo, W) have been studied by means of Extend Huckel calculations. In the case of $d^6$ transition metal octahedral complexes, it is shown that the two main factors which determine the optimal conformation are metal-to-ligand back-donation and direct ligand-ligand interaction at the metal, but the ligand-ligand interaction dominates the situation for a metal that is coordinated to $\pi$ acceptor ligands and to $\pi$ donor group on the carbene. The relative amounts of both factors depend strongly on the electronic nature of the ligands at the metal. The greater electron donating ability of nitrogen stabilizes amino-substituted carbene complexes compared with their alkoxyl substituted analogues. This interaction is optimal when the $\pi$ systems of the carbene and olefin are coplanar. The introduction of the $\pi$ donor group on the carbene carbon increases also the importance of the ligand-ligand interaction.

• Bulletin of the Korean Chemical Society
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• v.34 no.1
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• pp.95-98
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• 2013

The photoluminescence (PT) properties of Al-doped ZnO thin films grown by the sol-gel dip-coating method have been investigated. At 12 K, nine distinct PL peaks were observed at 2.037, 2.592, 2.832, 3.027, 3.177, 3.216, 3.260, 3.303, and 3.354 eV. The deep-level emissions (2.037, 2.592, 2.832, and 3.027 eV) were attributed to native defects. The near-band-edge (NBE) emission peaks at 3.354, 3.303, 3.260, 3.216, and 3.177 eV were attributed to the emission of the neutral-donor-bound excitons ($D^0X$), two-electron satellite (TES), free-to-neutral-acceptors (e,$A^0$), donor-acceptor pairs (DAP), and second-order longitudinal optical (2LO) phonon replicas of the TES (TES-2LO), respectively. According to Haynes' empirical rule, we calculated the energy of a free exciton (FX) to be 3.374 eV. The thermal activation energy for $D^0X$ in the nanocrystalline ZnO thin film was found to be ~25 meV, corresponding to the thermal dissociation energy required for $D^0X$ transitions.

• Journal of the Korean Chemical Society
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• v.18 no.2
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• pp.85-96
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• 1974

Extended H ckel Theory and CNDO/2 MO calculation methods have been applied to $C_6H_5YCH_2Cl$(Y = None, -$CH_2$-, -O-, -S-, -CO-, -$SO_2$-). It has been shown that charge distributions in molecules are mainly controlled by the migration of valence inactive electron, giving the order of ${\sigma}$-acceptor and ${\pi}$-donor effects -O- > -S- > -$CH_2$- > -$SO_2$-. The -CO- group exceptionally acts as ${\sigma}$-donor and ${\pi}$-acceptor. It was also predicted that, $S_N2$ reactivities of C$C_6H_5YCH_2Cl$ would be in the order of -O-${\thickapprox}$-CO- >>-S-${\thickapprox}$None > -$CH_2$-, neglecting solvent effect. From the results of our studies, we conclude that the structural factors influencing 의 $S_N$ reactivities will be: (1) positive charge developments on reaction center carbon atom (2) energy level of ${\sigma}$-antibonding unoccupied MO with respect to C-Cl bond. (3) ${\sigma}$-antibonding strength of C-Cl bond at that level.

• Transactions of the Korean hydrogen and new energy society
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• v.2 no.1
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• pp.7-13
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• 1990

We are interested in studying the artificial photolysis of water which mimics the natural plant photosynthesis. In the artificial system there should be a proper photosensitizer, electron donor and electron acceptor. Since Mn-tetramer is known to be the essential part for the oxygten-evolving system in the natural photosynthesis, it is important to know or study the reactivity of Mn-porphyrins. As a model for the Mn-tetramer in the natural photosynthesis, we prepared the lipophilic and hydrophilic Mn-porphyrins. For the lipophilic porphyrin with long hydrocarbon chain, the long hydrocarbon chain was inserted in the porphyrin ring formation step. For the hydrophilic porphyrin, the porphyrin was sulfonated with sulfuric acid. These syntheses of lipophilic and hydrophilic Mn-porphyrins are significant, since the behaviors of these compounds will be different in the microemulsions or vesicles. We also found that the Mn-porphyrins were photoreduced in the microemulsion and water in the presence of amines.

• Journal of Microbiology and Biotechnology
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• v.22 no.8
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• pp.1155-1160
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• 2012

Sulfur-utilizing autotrophic denitrification relies on an inorganic carbon source to reduce the nitrate by producing sulfuric acid as an end product and can be used for the treatment of wastewaters containing high levels of nitrates. In this study, sulfur-denitrifying bacteria were used in anoxic batch tests with sulfur as the electron donor and nitrate as the electron acceptor. Various medium components were tested under different conditions. Sulfur denitrification can drop the medium pH by producing acid, thus stopping the process half way. To control this mechanism, a 2:1 ratio of sulfur to oyster shell powder was used. Oyster shell powder addition to a sulfur-denitrifying reactor completely removed the nitrate. Using 50, 100, and 200 g of sulfur particles, reaction rate constants of 5.33, 6.29, and $7.96mg^{1/2}/l^{1/2}{\cdot}h$ were obtained, respectively; and using 200 g of sulfur particles showed the highest nitrate removal rates. For different sulfur particle sizes ranging from small (0.85-2.0 mm), medium (2.0-4.0 mm), and large (4.0-4.75 mm), reaction rate constants of 31.56, 10.88, and $6.23mg^{1/2}/l^{1/2}{\cdot}h$ were calculated. The fastest nitrate removal rate was observed for the smallest particle size. Addition of chemical oxygen demand (COD), methanol as the external carbon source, with the autotrophic denitrification in sufficiently alkaline conditions, created a balance between heterotrophic denitrification (which raises the pH) and sulfur-utilizing autotrophic denitrification, which lowers the pH.

• Applied Chemistry for Engineering
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• v.20 no.1
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• pp.40-45
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• 2009

N-Alkylcarbazole-3-vinylene-2-methyl-4-dicyanomethylene-4H-pyran derivatives were synthesized by dehydration, $S_N2$, Vilsmeier, and Knoevenagel condensation. They are red-emitting materials for organic light emitting device (OLED) composed of electron donor of N-alkylcabazole-3-vinylene groups and electron acceptor of 2-methyl-4-dicyanomethylene-4H-pyran groups by a conjugated structure. The structural properties of reaction products were analyzed FT-IR and $^1H-NMR$ spectroscopy. The thermal stabilities and reactivities were measured by melting points and yields. The UV-visibles and PL properties can be determined by exitation spectra and emission spectra, respectively.

• Applied Chemistry for Engineering
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• v.18 no.6
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• pp.587-591
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• 2007

6-(10-Alkylphenothiazine-3-vinylene)-2-methyl-4-dicyanomethylene-4H-pyran derivatives were synthesized by Knoevenagel condensation. They are red-emitting materials for organic light emitting device (OLED) which composed of electron donor of 6-(10-Alkylphenothiazine-3-vinylene) groups and electron acceptor of -2-methyl-4-dicyanomethylene-4H-pyran groups by a conjugated structure. The structural properties of reaction products were analyzed FT-IR and $^1H-NMR$ spectroscopy. The thermal stabilities and reactivities were measured by melting points and yields. The UV-visibles and PL properties can be determined by exitation spectra and emission spectra, respectively.

• Journal of the Korean Chemical Society
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• v.37 no.1
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• pp.62-67
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• 1993

The microscopic origin of nonlinear optical properties of quinoline derivatives have been investigated theoretically using MOPAC-AM1 method. In order to prepare promising nonlinear optical active polymers of polyquinoline derivatives, the optimized positions of strong electron donor and electron acceptor are determined in the heterocyclic ring for the energetically favorable structures. For each compound, the effect of the substituted positions on the microscopic nonlinear coefficients were investigated. Polyquinoline was already evaluated to have outstanding physical and mechanical properties so that its monomeric analogues were designed and synthesized for developing new second and third order nonlinear optical main chain polymers. Using the MOPAC-AM1 method, properties calculated include the intrinsic ground-state dipole moments, the polarizabilities, first and second hyperpolarizabilities under the condition of finite-field $(\omega$ = 0).

• YAKHAK HOEJI
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• v.31 no.5
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• pp.330-337
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• 1987

The weak UV absorbing ephedrine alkaloids such as ephedrine, pseudoephedrine, methylephedrine and norephedrine could be analyzed by charge-transfer spectrophotometric method. The results obtained are summarized as follows: (1) It was possible to determine a weak UV absorbing ephedrine alkaloids using the intense charge-transfer UV bands in chloroform. (2) This method was suitable for the spectrophotometric determination of ephedrine alkaloids in mixed pharmaceutical preparation. (3) Linear relationship was found between absorbance and concentration in the range of 1.0$\times$$10^{-5}M$~5$\times$$10^{-5}M$ of ephedrine ($\varepsilon$= 2.72$\times$$10^{4}LM^{-1}cm^{-1}$ and pseudoephedrine ($\varepsilon$=2.84$\times$$10^{4]LM^{-1}cm^{-1}$), 1.0$\times$$10^{-5}M$~5$\times$$10^{-5}$M of methylephdrine ($\varepsilon$=1.68$\times$$10^{4}LM^{-1}cm^{-1}$) and 1/3$\times$$10^{-4}M$~4/3$\times$$10^{-4}M$ of norephedrine ($\varepsilon$=0.74$\times$$10^{4}LM^{-1}cm^{-1}$. (4) CT- complex of ephedrine, pseudoephedrine and methylephedrine has absorption maxima at 293nm and norephedrine have absorption maximum at 253nm. (5) CT-complexes were formed in a 1:1 ratio between ephedrine alkaloids and iodine in chloroform. (6) By UV, IR, and $^1H$-NMR spectra, it could be inferred that CT-complexes were formed by interaction between the basic nitrogen of ephedrine alkaloids as electron (n) donor and iodine as electron ($\sigma$) acceptor.