• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1081-1088
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• 2013

Two new metal-free organic dyes bridged by anthracene-mediated ${\pi}$-conjugated moieties were successfully synthesized for use in a dye-sensitized solar cell (DSSC). A N,N-diphenylthiophen-2-amine unit in these dyes acts as an electron donor, while a (E)-2-cyano-3-(thiophen-2-yl)acrylic acid group acts as an electron acceptor and an anchoring group to the $TiO_2$ electrode. The photovoltaic properties of (E)-2-cyano-3-(5-((10-(5-(diphenylamino)thiophen-2-yl)anthracen-9-yl)ethynyl)thiophen-2-yl)acrylic acid (DPATAT) and (E)-2-cyano-3-(5'-((10-(5-(diphenylamino)thiophen-2-yl)anthracen-9-yl)ethynyl)-2,2'-bithiophen-5-yl)acrylic acid (DPATABT) were investigated to identify the effect of conjugation length between electron donor and acceptor on the DSSC performance. By introducing an anthracene moiety into the dye structure, together with a triple bond and thiophene moieties for fine-tuning of molecular configurations and for broadening the absorption spectra, the short-circuit photocurrent densities ($J_{sc}$), and open-circuit photovoltages ($V_{oc}$) of DSSCs were improved. The improvement of $J_{sc}$ in DSSC made of DPATABT might be attributed to much broader absorption spectrum and higher molecular extinction coefficient (${\varepsilon}$) in the visible wavelength range. The DPATABT-based DSSC showed the highest power conversion efficiency (PCE) of 3.34% (${\eta}_{max}$ = 3.70%) under AM 1.5 illumination ($100mWcm^{-2}$) in a photoactive area of $0.41cm^2$, with the $J_{sc}$ of $7.89mAcm^{-2}$, the $V_{oc}$ of 0.59 V, and the fill factor (FF) of 72%. In brief, the solar cell performance with DPATABT was found to be better than that of DPATAT-based DSSC.

• The Korean Journal of Pesticide Science
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• v.11 no.2
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• pp.59-66
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• 2007

Three dimensional quantitative structure-activity relationships (3D-QSARs) on the fungicidal activity of N-phenyl-O-phenylthionocarbamate analogues against resistant and sensitive gray mold (Botrytis cinerea) (RBC & SBC) were studied quantitatively using CoMFA and CoMSIA methods. The correlation coefficient and predict- ability of optimized CoMFA model with the atom based fit alignment were better ($r^2$ & $q^2=CoMFA{\gg}CoMSIA$) than that of CoMSIA model. And statistical values of the models on the fungicidal activity against SBC were showed higher ($r^2=SBC{\gg}RBC$) than that of RBC. In CoMFA models, steric field on the activity was more influenced than electrostatic field. And in case of CoMSIA models, the influence of CoMSIA field on the activity against RBC and SBC was differ from each other but the influence of H-bond donor field was same to the two fungi. It is revealed that the selectivity factor with CoMFA model on the fungicidal activity between the two fungi was caused on the difference of steric field. Therefore, it is predicted that the large steric field with meta- and para-substituents on the N-phenyl ring will be improved to the fungicidal activity with SBC.

• Journal of the Korean Chemical Society
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• v.36 no.6
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• pp.812-817
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• 1992

Fluorometholone $(C_{22}H_{29}FO_4)$, M.W. = 376.5, monoclinic, $P2_1$, a = 6.410(4), b = 13.431(3), c = 10.996(3)$\AA$, $\beta$ = 92.81$(3)^{\circ}$, Z = 2, F(000) = 404, T = 292K, $\lambda$(Mo-$K_\alpha$) = 0.7107$\AA$, $\mu$ = 0.57$cm^{-1}$, $D_c$ = 1.32 $g/cm^3$, $D_m$ = 1.31 $g/cm^3$ and final R = 0.032 for 1769 observed reflections. All bond lengths and angles are within normal limits. Ring A is almost planar, B ring has a highly symmetrical chair conformation and C ring is in a distorted chair conformation. Ring D is in a intermediate conformation between 13$\alpha$-14$\beta$-half-chair and 13$\alpha$-envelope. Torsion angle C(16)-C(17)-C(20)-O(20) of $-7.9^{\circ}$ is a lower value than those of $-31.9^{\circ}$ and $-16.5^{\circ}$ for 9-fluoro-6-methylprednisolone I and II respectively.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.2
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• pp.167-172
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• 2004

In the human skin, vitamin C (L -ascorbic acid) that is well known as the activated materials has effects that is skin anti-aging and wrinkle repair by giving impetus to collagen biosynthesis and anti-oxidation, and that is the sun screen, a wound recovering, inhibition melanogenesis and so on. In spite of its effects, vitamin C has the defects of the skin stimulation and easily oxidized instability by water, air, heat and light. For solving their matters, many investigation is advanced and its results are synthesized the various vitamin C derivatives. And yet they have not solved the unstable property of vitamin C and were still insufficient for the comparing with the effect of the pure vitamin C itself. In this study, in order to prepare vitamin C derivative of being improved the stability and to apply vitamin C effect in the skin, we prepared new vitamin C derivative, phytosphingosine ascorbate, by using phytosphingosine, one of sphingolipids, which have a distinguished skin affinity. Phytosphingosine ascorbate can be prepared as the ionic bond between amine group (-NH$_2$) of phytosphingosine and hydroxy group (-OH) of vitamin C by way of the relatively simple reaction. So the structure and properties of the synthesized phytosphingosine ascorbate was confirmed the use of elemental analysis (C 58.3 : H 9.3 : N 2.8 : O 29.5), MALDI TOF-MS (Mw=492.58), Ultraviolet spectra (268.5nm), lH NMR, FT-IR spectra, thermal analysis (m.p=l54$^{\circ}C$), HPLC and so on. And we could confirm the anti-bacterial and anti-oxidation effects. Based on these results, we could confirm to prepare a new material that was expected of both effects of vitamin C and phytosphingosine and that is improved properties of vitamin C.

• YAKHAK HOEJI
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• v.51 no.2
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• pp.150-156
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• 2007

Some flavonoids have spasmolytic activities in various smooth muscles, but structure-activity relationships on their spasmolytic activity and its mechanism are unclear. In this study, effects of flavones (flavone and apigenin) and flavonols (quercetin and rutin) on the rat ileal smooth muscle contraction were studied in vitro and in vitro. In the electric stimulation-induced contraction, all of four flavonoids inhibited concentration-dependently the rat ileal smooth muscle contraction induced by electric stimulation (10 mV, 0.1 cps, 0.1 msec duration), IC$_{50}$ of quercetin, apigenin, flavone and rutin were 0.98${\times}$10$^{-5}$, 1.20${\times}$10$^{-5}$, 1.55${\times}$10$^{-5}$ and 1.85${\times}$10$^{-5}$ M, respectively. Flavonoids at a concentration of 2${\times}$10$^{-5}$ M also significantly inhibited the anaphylactic contraction and decreased concentration-dependently the mast cell degranulation by anaphylactic reaction, IC$_{50}$ of quercetin, apigenin, flavone and rutin were 4.0${\times}$10$^{-5}$, 7.5${\times}$10$^{-5}$, 8.0${\times}$10$^{-5}$ and 9.5${\times}$10$^{-5}$ M, respectively. These results indicated that flavones and flavonols inhibited the rat ileal smooth muscle contraction induced by electric stimulation because of their antagonism against acetylcholine and have spasmolytic activities on anaphylactic contraction which may be due to their mast cell-stabilizing activities. Furthermore, double bond of C$_{2,3}$ in benzene ring of flavonoids may be important in the their antispasmodic activities on the rat ileal smooth muscle contraction induced by electric stimulation and anaphylactic reaction.

• Journal of Pharmacopuncture
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• v.18 no.2
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• pp.7-18
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• 2015

Objectives: Lawsone (1,4 naphthoquinone) is a non redox cycling compound that can be catalyzed by DT diaphorase (DTD) into 1,2,4-trihydroxynaphthalene (THN), which can generate reactive oxygen species by auto oxidation. The purpose of this study was to evaluate the toxicity of the phytomarker 1,4 naphthoquinone and its metabolite THN by using the molecular docking program AutoDock 4. Methods: The 3D structure of ligands such as hydrogen peroxide ($H_2O_2$), nitric oxide synthase (NOS), catalase (CAT), glutathione (GSH), glutathione reductase (GR), glucose 6-phosphate dehydrogenase (G6PDH) and nicotinamide adenine dinucleotide phosphate hydrogen (NADPH) were drawn using hyperchem drawing tools and minimizing the energy of all pdb files with the help of hyperchem by $MM^+$ followed by a semi-empirical (PM3) method. The docking process was studied with ligand molecules to identify suitable dockings at protein binding sites through annealing and genetic simulation algorithms. The program auto dock tools (ADT) was released as an extension suite to the python molecular viewer used to prepare proteins and ligands. Grids centered on active sites were obtained with spacings of $54{\times}55{\times}56$, and a grid spacing of 0.503 was calculated. Comparisons of Global and Local Search Methods in Drug Docking were adopted to determine parameters; a maximum number of 250,000 energy evaluations, a maximum number of generations of 27,000, and mutation and crossover rates of 0.02 and 0.8 were used. The number of docking runs was set to 10. Results: Lawsone and THN can be considered to efficiently bind with NOS, CAT, GSH, GR, G6PDH and NADPH, which has been confirmed through hydrogen bond affinity with the respective amino acids. Conclusion: Naphthoquinone derivatives of lawsone, which can be metabolized into THN by a catalyst DTD, were examined. Lawsone and THN were found to be identically potent molecules for their affinities for selected proteins.

• Applied Biological Chemistry
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• v.39 no.3
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• pp.235-240
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• 1996

The most stable stereo conformer in non substituted benzenesulfonyl urea, 1 was the II-keto form, which the molecule was intramolecular associated(H-bond) coformer between imide group and N atom on the Pyrimidine ring. The hydrolytic degradation of 2 derivatives were proceeds by nucleophilic addition reaction(p<0) with orbital controlled intermolecular interaction between LUMO with electron donating$(\sigma<0)$ groups of 2 and HOMO of water molecule. N-(4,6-disub. pyrimid ine-2-yl)aminocarbonyl-2-(1,1-dimethoxy-2-fluoro)ethylbenze nesulfonamides,3 and N-(4,6-disub. triazine-2-yl)aminocarbonyl-2-(1,1-d imethoxy-2-fluoro)ethylbenzenesulfonamides,4 we re synthesized and their herbicidal activities in vivo against bulrush (Scirpus juncoides.) were measured by the pot test under the paddy conditions And the structure activity relationships(SAR) were analyzed by the multiple regression technique. The results of the SAR suggested that the 3 and 4 derivatives indicated dependent on the hydrophobicity of the 4,6-disubstituents and the heterocyclo group, where the optimal value $((log\;P)_{opt.}=0.89)$ of hydrophobicity was 0.89. The pyrimidine substituents, 3 showed higher herbicidal activity than the triazine substituents, 4. Among them, 4,6-dimethoxypyrimidine substituent, 3a showed the best herbicidal activity.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.923-929
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• 1995

Four crystal structures of M3-A (M3Na9-xHx-A, M=Rb or K and x=1 or 0), Rb3Na8H-A(a=12.228(1) Å and R1=0.046), Rb3Na9-A (a=12.258(3) Å and R1=0.058), K3Na8H-A (a=12.257(3) Å and R1=0.048) and K3Na9-A (a=12.257(3) Å and R1=0.052), have been determined by single crystal x-ray diffraction technique in the cubic space group Pm3^m at 21 ℃. In all structures, each unit cell contained three M+ ions all located at one crystallographically distinct position on 8-rings. Rb+ ions are 3.12 and 3.21 Å away respectively from O(1) and O(2) oxygens, about 0.40 Å away from the centers of the 8-rings, and K+ ions are 2.87 and 2.81 Å apart from the corresponding oxygens. These distances are the shortest ones among those previously found for the corresoponding ones. Eight 6-rings per unit cell are occupied by eight Na+ ions, each with a distance of 2.31 Å to three O(3) oxygens. The twelfth cation per unit cell is found as Na+ opposite 4-ring in the large cavities of M3Na9-A and assumed to be H+ for M3Na8H-A. With these noble non-framework cationic arrangements, larger M+ ions preferably on all larger 8-rings and the compact Na+ ions on all 6-rings, the bond angles in the 8-rings of M3-A, 145.1 and 161.0 respectively for (Si,Al)-O(1)-(Si,Al) and (Si,Al)-O(2)-(Si,Al), turned out to be remarkably stable and smaller, by more than 12 to 17°, than the corresponding angles found in the crystal structures of zeolites A with high concentration of M+ ions. It is to achieve these remarkably relaxed 8-rings, the main windows for the passage of gas molecules, with simultaneously maximized cavity volumes that M3-A have been selected as one of the efficient zeolite A systems for gas encapsulation.

• Tunnel and Underground Space
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• v.28 no.6
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• pp.635-650
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• 2018

Many people have been recognized that the Korean Peninsula is no longer safe area from the earthquake by the recent earthquakes occurred in the country. The earthquakes that occurred at Pohang and Gyeongju appeared differently from them considered in the seismic design and researches on the seismic design method have been also conducted by many researchers. Studies on seismic loads are mainly focused on existing superstructures, and research involving them has been actively carried out in reality. However, paper regarding structural stability of reinforcement from seismic load such as soil-nails, rock-bolts, ground anchors which were constructed to ensure stability of serviced structure have been published rarely. In this study, ground anchor been effected by static load and seismic load which is settled in the weathered rock is analyzed. Results for static load are obtained from field test and seismic load is from numerical analysis. In this study, the behavioral characteristics of the ground anchor were analyzed by numerical analysis in case of seismic loading based on the result of the in-situ tensile test of the ground anchor settled weathered rock. As a result, settlement of concrete block due to application of tension force for ground anchor occurred as well as following loss of axial force for ground anchor. Also, as bond length and period of seismic load are longer, increasement of displacement is greater.

• Applied Chemistry for Engineering
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• v.22 no.4
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• pp.353-357
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• 2011

For the purpose of introducing hydrophilic function to pristine PVDF, pristine PVDF was modified under atmosphere and aqueous vapor by irradiating electron beam (EB). EB dose was varied from 0 to 125 K Gray, respectively. Their changes of chemical composition /structure were observed and evaluated by FT-IR, EDS and DSC. Also, their surface behaviors were evaluated by contact angle. In FT-IR study, it was confirmed that hydroxyl functions were introduced to pristine PVDF. In EDS analysis, mole ratio of F (fluoride) was almost constant (about 33%) in spite of increasing EB dose, meaning that hydroxyl function was introduced via dehydrozenation, not via deflurodination. In DSC study, $T_g$ increased with increasing EB dose, which was reconfirmed that hydroxyl function was introduced via dehydrozenation. $T_m$ increased with increasing EB dose, inferring that the increase in EB dose led to more outbreak of hydroxyl function which led to more enhanced hydrogen bond. In the result of contact angle, pristine PVDF film was $62^{\circ}$ and 125 K Gray-irradiated PVDF film was even $13^{\circ}$. All results showed that pristine PVDF was successfully changed to hydrophilic PVDF.