• Journal of the Korean Chemical Society
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• v.63 no.3
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• pp.151-159
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• 2019

The TADF properties for carbazol-dicyanobenzene, carbazol-diphenyl sulfone, carbazol-benzonitrile derivatives as OLED candidate materials are theoretically investigated using density functional theory (DFT) with $6-31G^{**}$, cc-pVDZ, and cc-pVTZ basis sets. The optimized geometries, harmonic vibrational frequencies, and HOMO-LUMO energy separations are predicted at the B3LYP/$6-31G^{**}$ level of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The time dependent density functional theory (TD-DFT) calculations have been also applied to investigate the absorption and emission wavelength (${\lambda}_{max}$), energy differences (${\Delta}E_{ST}$) between excited singlet ($S_1$) and triplet ($T_1$) states of candidate materials.

• Analytical Science and Technology
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• v.19 no.4
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• pp.309-315
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• 2006

Two piperazine-templated metal sulfate complexes, $(C_4N_2H_{12})[Ni(H_2O)_6](SO_4)_2$, I and ($C_4N_2H_{12}$) $[Co(H_2O)_6](SO_4)_2$, II, have been synthesized by hydro/solvothermal reactions and their crystal structures analyzed by single crystal X-ray diffraction methods. Complex I crystallizes in the monoclinic system, $P2_1/n$ space group, a=12.920(3), b=10.616(2), $c=13.303(2){\AA}$, ${\beta}=114.09(1)^{\circ}$, Z=4, $R_1=0.030$ for 3683 reflections; II: monoclinic $P2_1/n$, a=12.906(3), b=10.711(2), $c=13.303(2){\AA}$, ${\beta}=114.10(2)^{\circ}$, Z=4, $R_1=0.032$ for 4010 reflections. The crystal structures of the piperazine-templated metal(II) sulfates demonstrate zero-dimensional compound constituted by diprotonated piperazine cations, metal(II) cations and sulfate anions. The structures of complex I and II are substantially isostructural to that of the previously reported our piperazine-templated copper(II) sulfate complex $(C_4N_2H_{12})[Cu(H_2O)_6](SO_4)_2$. The central metal(II) atoms are coordinated by six water molecules in the octahedral geometry. The crystal structures are stabilized by three-dimensional networks of the $O_{water}-H{\cdots}O_{sulfate}$ and $N_{pip}-H{\cdots}O_{sulfate}$ hydrogen bonds between the water molecules and sulfate anions and protonated piperazine cations. Based on the results of thermal analysis, the thermal decomposition reactions of the complex I was analyzed to have three distinctive stages whereas the complex II proceed through several stages.

• Journal of the Korean Chemical Society
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• v.32 no.1
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• pp.53-59
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• 1988

Recently, the formation of the complexes between macrocyclic polyethers and alkali metal salts have been determined by several methods. It has been suggested that the specificity of the complexation be due to the nature of the surrounding solvent molecules. The formation constant values ($K_f$) of $K^+$ are shown to be the largest among the other alkali metal cations because the ionic diameter of $K^+$ is approximately the same with the hole size of 18-crown-6. In this study the formation constants of the 1 : 1 complexes of 18-crown-6 with potassium p-substituted phenoxide are calculated by the conductance measurement in organic solvents. As a result, the $K_f$ value series among organic solvents are given in the order of $CH_3$OH > DMF > DMSO. It seems that the donor number of the solvent is a main factor in the formation of the complex between $K^+$ metal ion and 18-crown-6 molecules. At the same time, the formation constants increase with increasing the electron-withdrawing power of substituents because the phenoxide ion is stabilized by the charge dispersion.

• Korean Chemical Engineering Research
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• v.44 no.6
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• pp.669-675
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• 2006

Toluene of aromatic compounds, MEK of ketones and IPA of alcohols were extremely used as VOCs (Volatile Organic Compounds) on the getting into step with industrial process. The adsorption characteristics of three component solvent vapors (Toluene-MEK-IPA) on the activated carbonaceous adsorbents such as AC, ACF and AC+ACF were investigated in a stainless steel fixed bed adsorption experimental apparatus in order to identify those carbons for eliminating and recovering solvent vapors from industrial emission sources. The used activated carbonaceous adsorbents were pelletized commercial activated carbon and activated carbon fiber. The breakthrough curves and adsorption capacity have been obtained at atmospheric pressure in a adsorption fixed bed. It has been found that non-polar and larger molecules have been adsorbed better than polar and smaller molecules. Especially, alcohols and ketones were poorly adsorbed due to competitive adsorbability in ternary mixture system. However, it could be overcome by employment of activated carbonaceous adsorbent which have different porosity distribution appropriately.

• Journal of Korean Society of Environmental Engineers
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• v.32 no.11
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• pp.1054-1062
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• 2010

Oxidative coupling reactions of humic substances (HS) can be catalyzed by a variety of natural extracellular enzymes and metal oxides. In this study, property changes of HS induced by a natural enzyme, horseradish peroxidase (HRP), and the effect of it to microfiltration (MF) were investigated. PAHA was transformed by oxidative coupling reaction with HRP and hydrogen peroxide ($H_2O_2$), verifying the catalytic effects of the HRP. Size exclusion chromatography (SEC) revealed that weight-average molecular weight (MWw) of PAHA was proportionally increased with the dosages of HRP and $H_2O_2$, indicating the transform action of HS into larger and complex molecules. An increase in the conformational stability of HS was achieved through the promotion of intermolecular covalent bondings between heterogeneous humic molecules. Spectroscopic analysis (fluorescence and infrared spectroscopy) proved that functional groups were transformed by the reaction. Additionally, HS and transformed products were undergone microfiltration (MF) to examine the treatment potential of them in a water treatment facility. Original HS could not be removed by MF but larger molecules of transformed products could be removed. Meanwhile, transformed products caused more fouling on the filtration than original HS. This results proved that natural organic matter (NOM) can be removed by MF after its increase in molecular size by oxidative coupling reaction.

• Economic and Environmental Geology
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• v.42 no.4
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• pp.335-342
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• 2009

The effects of bacterial lysis on the rate of quartz dissolution were investigated under pH 7 condition using Bacillus subtilis cells which were either irradiated or non-irradiated with gamma ray. The amount of dissolved organic carbon (DOC) which resulted from bacterial lysis increased in slurries of quartz and bacteria mixture over experimental period. Lysis of non-irradiated bacteria led to the elevated concentration of dissolved silicon when compared with abiotic control. Concomitant increase in the amounts of DOC and dissolved silicon over time indicated that lixiviation of silicon from quartz was due to bacterial lysis. Higher amounts of DOC and dissolved silicon were present in the irradiated bacterial slurries than those of non-irradiated bacteria. The enhancement of quartz dissolution in the irradiated bacterial slurries was likely attributed to disruption of organic molecules in the bacterial cells by gamma ray and formation of effective ligands for quartz dissolution. The results suggest that the effects of bacterial lysis on mineral weathering rate should be considered for prediction of time for released radionuclides to migrate to surface biosphere in high level radioactive waste disposal site.

• Polymer(Korea)
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• v.33 no.3
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• pp.191-197
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• 2009

We have investigated the effect of strong p-type organic semiconductor $F_4$-TCNQ-doped CuPc hole transport layer on the performance of p-i-n type bulk heterojunction photovoltaic device with ITO/PEDOT:PSS/CuPc: $F_4$-TCNQ(5 wt%)/CuPc:C60(blending ratio l:l)/C60/BCP/LiF/Al, architecture fabricated via vacuum deposition process, and have evaluated the J-V characteristics, short-circuit current ($J_{sc}$), open-circuit voltage($V_{oc}$), fill factor(FF), and power conversion efficiency(${\eta}_e$) of the device. By doping $F_4$-TCNQ into CuPc hole transport layer, increased absorption intensity in absorption spectra, uniform dispersion of organic molecules in the layer, surface uniformity of the layer, and enhanced injection currents improved the current photovoltaic device with power conversion efficiency(${\eta}_e$) of 0.16%, which is still low value compared to silicone solar cell indicating that many efforts should be made to improve organic photovoltaic devices.

• Journal of Korean Society of Environmental Engineers
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• v.22 no.6
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• pp.1045-1053
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• 2000

The adsorption and desorption of herbicides such as napropamide and pendimethalin was studied in three kinds of soil. sandy loam. silty clay and loam. The results of batch tests performed with various shaking time, pH, organic matter content and temperature in soil were summarized as follows. The shaking times reached to the equilibrium of the adsorption and desorption for napropamide and pendimethalin in soil were 12 and 6 hours. respectively. For each soil. the adsorption rates of napropamide were 23.35%. 31.57% and 25.95%, the desorption rates of them were 18.42%, 13.42% and 15.89%, respectively. And the adsorption rates of pendimethalin were 59.61%, 77.26% and 64.02%, and the desorption rates of them were 3.23%, 2.93% and 3.07%, respectively. The adsorption isotherms with the Freundlich equation showed better consistency than those with the Langmuir one. The adsorption was affected by the organic matter content when it exceed 2.0%. But if the organic matter content is below 2.0%, it was affected by the clay content. When the organic matter content is 0.95~7.45%, the adsorption coefficients ($K_{fa}$) of napropamide and pendimethalin were 1.17~2.50 and 4.74~16.08 and the desorption coefficients($K_{fd}$) of them were 5.33~34.06 and 24.25~134.00, respectively. Because of the physical adsorption between herbicide molecules and soil surface, little effect of pH variation of soils was appeared for the adsorption and desorption. Because of the solubility of herbicide is related to the temperature, the adsorption rate was decreased and the desorption rate was increased with the temperature increase, respectively.

• Applied Chemistry for Engineering
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• v.22 no.2
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• pp.173-177
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• 2011

In this study, the formation of $AlPO_4$-type porous materials from alum sludge was investigated. The materials were synthesized by the reaction of aluminum hydroxide and phosphoric acid with an organic template. Cationic surfactant, natural humic acid, and amino acids were used for the organic template. The residual organic templates were removed by calcination at $600^{\circ}C$ in the air. Powder X-ray diffraction patterns showed the charicteristic patterns of the $AlPO_4$-type porous materials. The morphology of the material was examined using a scanning electron microscopy. The coordination environment of $Al^{3+}$ ion was investigated by $^{27}Al$ MAS NMR technique. Both tetrahedrally and octahedrally coordinated$Al^{3+}$ ions were found in the as-synthesized samples while all $Al^{3+}$ ions were tetrahedrally coordinated in the calcined products. The development of mesopore in the solid material was confirmed by the measurement of BET specific surface area. Finally, they were used for removal of toxic formaldehyde from the air and the formaldehyde molecules were adsorbed on the surface of pores. In conclusion, $AlPO_4$-type porous materials from alum sludge might be applicable in the removal of toxic volatile organic compounds from the air.

• Clean Technology
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• v.7 no.4
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• pp.281-290
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• 2001

A microwave-assisted process to prepare chitosan from natural crabshells has been investigated. This study was primarily to examine the effectiveness of microwave as clean energy for chitosan preparation. Several human-edible organic acids were used as clean catalyst, possibly to improve the current HCl-based hydrolysis process of polymeric chitosan. The microwave was found to be effective substantially in reducing the reaction time. Nonetheless, no beneficial effect of microwave other than time, such as the chemical selectivity, was hardly observed. The organic acids were very effective in the hydrolysis reaction of polymeric chitosan. Their catalytic behavior was greatly improved especially when reactions were performed under pressure. In the case of autoclave reaction for 60 minutes at $120^{\circ}C$, viscous solution of polymeric chitosan (mol. wt. > 300,000) turned into thin solutions of water-like viscosity, which means chitosan molecules were decomposed to very small-sized oligomers.