• Title/Summary/Keyword: Molecular structures

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Sequential Formation of Multiple Gap States by Interfacial Reaction between Alq3 and Alkaline-earth Metal

  • Kim, Tae Gun;Kim, Jeong Won
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.08a
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    • pp.129.2-129.2
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    • 2013
  • Electron injection enhancement at OLED (organic light-emitting diodes) cathode side has mostly been achieved by insertion of a low work function layer between metal electrode and emissive layer. We investigated the interfacial chemical reactions and electronic structures of alkaline-earth metal (Ca, Ba)/Alq3 [tris(8-hydroxyquinolinato)aluminium] and Ca/BaF2/Alq3 using in-situ X-ray & ultraviolet photoelectron spectroscopy. The alkaline-earth metal deposited on Alq3 generates two energetically separated gap states in sequential manner. This phenomenon is explained by step-by-step charge transfer from alkali-earth metal to the lowest unoccupied molecular orbital (LUMO) states of Alq3, forming new occupied states below Fermi level. The BaF2 interlayer initially prevents from direct contact between Alq3 and reactive Ca metal, but it is dissociated into Ba and CaF2. However, as the Ca thickness increases, the Ca penetrates the interlayer to directly participate in the reaction with underlying Alq3. The influence of the multiple gap state formation by the interfacial chemical reaction on the OLED performance will be discussed.

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Taxonomy and phylogeny of the genus Cryptomonas (Cryptophyceae, Cryptophyta) from Korea

  • Choi, Bomi;Son, Misun;Kim, Jong Im;Shin, Woongghi
    • ALGAE
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    • v.28 no.4
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    • pp.307-330
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    • 2013
  • The genus Cryptomonas is easily recognized by having two flagella, green brownish color, and a swaying behavior. They have relatively simple morphology, and limited diagnostic characters, which present a major difficulty in differentiating between species of the genus. To understand species delineation and phylogenetic relationships among Cryptomonas species, the nuclear-encoded internal transcribed spacer 2 (ITS2), partial large subunit (LSU) and small subunit ribosomal DNA (rDNA), and chloroplast-encoded psbA and LSU rDNA sequences were determined and used for phylogenetic analyses, using Bayesian and maximum likelihood methods. In addition, nuclear-encoded ITS2 sequences were predicted to secondary structures, and were used to determine nine species and four unidentified species from 47 strains. Sequences of helix I, II, and IIIb in ITS2 secondary structure were very useful for the identification of Cryptomonas species. However, the helix IV was the most variable region across species in alignment. The phylogenetic tree showed that fourteen species were monophyletic. However, some strains of C. obovata had chloroplasts with pyrenoid while others were without pyrenoid, which used as a key character in few species. Therefore, classification systems depending solely on morphological characters are inadequate, and require the use of molecular data.

EphB/ephrinB Signaling in Cell Adhesion and Migration

  • Park, Inji;Lee, Hyun-Shik
    • Molecules and Cells
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    • v.38 no.1
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    • pp.14-19
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    • 2015
  • Eph receptors and their ligands, ephrins, represent the largest group of the receptor tyrosine kinase (RTK) family, and they mediate numerous developmental processes in a variety of organisms. Ephrins are membrane-bound proteins that are mainly divided into two classes: A class ephrins, which are linked to the membrane by a glycosylphosphatidylinositol (GPI) linkage, and B class ephrins, which are transmembrane ligands. Based on their domain structures and affinities for ligand binding, the Eph receptors are also divided into two groups. Trans-dimerization of Eph receptors with their membrane-tethered ligands regulates cell-cell interactions and initiates bidirectional signaling pathways. These pathways are intimately involved in regulating cytoskeleton dynamics, cell migration, and alterations in cellular dynamics and shapes. The EphBs and ephrinBs are specifically localized and modified to promote higher-order clustering and initiate of bidirectional signaling. In this review, we present an in-depth overview of the structure, mechanisms, cell signaling, and functions of EphB/ephrinB in cell adhesion and migration.

Structural Analysis of Natural Indigo Colorants Extracted from polygonum tintorium (쪽풀에서 추출한 천연 인디고 색소의 구조 분석)

  • 정인모;김인회;남성우
    • Textile Coloration and Finishing
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    • v.10 no.3
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    • pp.20-28
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    • 1998
  • Natural indigo colorants were prepared by extraction of polygonum tintorium which was harvested just in the blooming season(in the late of July). The components were analyzed by TLC and HPLC, and its structures were analyzed by FT-IR, EI-mass and NMR. The dyeing mechanism and fermentation conditions were investigated. Its colour fastness was studied as well. The results obtained are summarized as follows ; The natural indigo powder was dissolved in DMSO and developed in eluent, $CHCl_3/CH_3CN(8.5:1.5v/v)$ by means of TLC for its quality analysis. It was segregated into indirubin as il red colour and indigo as a blue colour. In case of HPLC analysis, the retention times of indirubin and indigo were 7.442 and 6.543, respectively. FT-IR spectrum of indirubin showed a peak for NH residue between 3200 and $3300cm^{-1}.^1H-NMR$ spectrum for indigo displayed AA'BB' spin system caused by indole structure between 6.5 and 7.7ppm of H4, 5, 6 and 7, and -NH proton for indirubin showed an singlet between 10.88 and. 11.0ppm. EI-mass spectrum of indigo an d indirubin both disclosed their molecular size as 262 and it implies that these two substances are isomer.

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NMR Studies of Ni-binding Luteinizing Hormone Releasing Hormone

  • Kim, Jin;Won, Ho-Shik
    • Journal of the Korean Magnetic Resonance Society
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    • v.13 no.2
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    • pp.143-153
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    • 2009
  • Luteinizing Hormone Releasing Hormone (LHRH) is composed of 10 amino acids, and is best known as a neurotransmitter. Because of the 80% homology in animals, much more concerns have focused on the substances that have similar functions or can control LHRH. Ni, Cu-LHRH complexes were synthesized. The degree of complexation was monitored by $^1H,\;^{13}C$-NMR chemical shifts, and final products were identified by ESI-Mass spectrum. Solution-state structure determination of Ni-LHRH complex was accomplished by using NMR results and NMR-based distance geometry (DG). Interproton distances from nuclear Overhauser effect spectroscopy (NOESY) were utilized for the molecular structure determination. Results were compared with previous structures obtained from energy minimization and other spectroscopic methods. Structure obtained in this study has a cyclic conformation which is similar to that of energy minimized, and exhibits a specific a-helical turn with residue numbers (2~7) out of 10 amino acids. Comparison of chemical shifts and EPR studies of Ni, Cu-LHRH complexes exhibit that Ni-LHRH complex has same binding sites with the 4-coordination mode as in Zn-LHRH complex.

The Crystal and Molecular Structure of Thiamphenicol

  • Shin, Whan-chul;Kim, Sang-soo
    • Bulletin of the Korean Chemical Society
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    • v.4 no.2
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    • pp.79-83
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    • 1983
  • The structure of thiamphenicol, one of the congeners of chloramphenicol which is a well-known antibiotic, has been determined by single crystal x-ray diffraction techniques. The crystal structure was determined using diffractometer data obtained by the $2{\theta}:{\omega}$ scan technique with $MoK{\alpha}$ radiation from a crystal having space group symmetry $P2_{1}2_{1}2_{1}$, and unit cell parameters a = 5.779, b = 15.292 and c = 17.322 ${\AA}$ . The structure was solved by direct methods and refined by least squares to an R = 0.070 for the 2116 reflections. The overall V-shaped conformation of thiamphenicol revealed in this study is consistent with those from the crystallographic studies and the proposed models from the theoretical and nmr studies of chloramphenicol. However there is no intramolecular hydrogen bond and the propanediol moiety is fully extended in the thiamphenicol molecule, while the crystal structures of chloramphenicol show the existence of the hydrogen bond between the two hydroxyl groups of the propanediol moiety forming an acyclic ring. All of the thiamphenicol molecules in the crystal are linked by a threedimensional hydrogen bonding network.

Quantum-chemical Study of Effects of Alkoxy Substitution on the Conformations and Electronic Properties of Poly(p-phenylenevinylenes)

  • Hong, Sung Y.
    • Bulletin of the Korean Chemical Society
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    • v.20 no.1
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    • pp.42-48
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    • 1999
  • We have performed a quantum-chemical investigation on the conformations and electronic properties of a variety of methoxy-substituted poly(p-phenylenevinylenes) (PPVs) to elucidate the effects of alkoxy substitution. Geometrical parameters for the polymers were fully optimized through Austin Model I (AM I) semi-empirical Hartree-Fock (HF) band calculations. Electronic properties of the polymers were obtained by applying the AM I optimized structures to the modified extended Huckel method. To confirm validity of the AM I conformational results, we also carried out ab initio HF calculations with the 6-31G (d) basis set for a variety of methoxy-substituted divinylbenzenes. It is found that the potential energy surfaces of alkoxy-substituted PPVs are quite shallow around the planar conformations, suggesting that the prepared films possess a variety of conformations with different torsion angle in the solid state, depending on the synthetic conditions. When two alkoxy groups are concurrently substituted at the adjacent sites in the phenylene ring, these groups are subject to rotating around the C(sp2)-O bonds by 70-80° to avoid the strong steric repulsion between them. Consequently, the overlap between the π-type p orbital of oxygen and the π molecular orbitals of the polymer decreases. This leads to a wide gap and a high oxidation potential for tetramethoxy-substituted PPV, compared to those of dialkoxy-substituted PPV.

Effect of Gamma Ray on Molecular Structures of Alkali-Lignin (감마선이 알칼리 리그닌의 분자구조에 미치는 영향)

  • Kim, Du Yeong;Jeun, Joon Pyo;Shin, Hye Kyoung;Kang, Phil Hyun
    • Journal of Radiation Industry
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    • v.5 no.3
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    • pp.249-252
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    • 2011
  • Lignin is one of the natural macromolecules. Every year large amount of lignin arises from the cellulose production as a by-product worldwide. The use of lignin as a precursor to carbonaceous materials has gained interest due to its low cost and high availability. Therefore, we improved the properties of alkali-lignin by exposing to gamma ray in this study. The alkali-lignin is irradiated by Gamma ray irradiation with varying doses. The char yields of alkali-lignin were investigated by increasing up to 50 kGy. The cross-linking and bond scission of alkali-lignin occur simultaneously during gamma ray irradiation. The crosslinking was predominantly accelerated by gamma ray irradiation up to 50 kGy. Bond scission predominantly occurs between 50 and 500 kGy. ESCA analysis indicated that the alcoholic carbon increase up to 50 kGy. Solution viscosity was increased as absorbed dose increased up to 20 kGy. In addition, the aromatic ring was not influenced by irradiation at doses ranging from 20 to 500 kGy as shown in FT-IR results.

Synthesis and characterization of a new energy material (guanidinium dinitramide) with crystallization solvent

  • Kim, Wooram;Park, Mijung;Park, Yeonsoo;Kwon, Younja;Jo, Youngmin
    • Journal of Industrial and Engineering Chemistry
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    • v.68
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    • pp.153-160
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    • 2018
  • An environmentally favorable (chlorine-free) solid oxidizer, guanidinium dinitramide [GDN; $NH_2C(NH_2)NH_2N(NO_2)_2$], was newly synthesized from guanidine carbonate [$NH_2C(=NH)NH_2{\cdot}1/2H_2CO_3$]. Two different crystalline forms (${\alpha}-type$ and ${\beta}-type$) appeared according to the applied solvents and synthesis conditions. Moisture, during extraction, might become trapped in a crystal between inner molecules. Therefore, despite having the same chemical composition, Raman-IR and TGA-DSC revealed different physical characteristics of the two forms. Peaks of Raman shift near $1000cm^{-1}$ implied different chemical structures. Thermal analysis revealed an exothermic temperature $155.7^{\circ}C$ for ${\alpha}-type$ but one of $191.6^{\circ}C$ for ${\beta}-type$. The caloric value of ${\alpha}-type$ was 536.4 J/g, which was 2.5 times larger than that of the ${\beta}-type$, which was 1310 J/g. While the synthesized GDN of ${\alpha}-type$ showed a steep exothermic decomposition, the ${\beta}-type$ was slowly decomposed after melting through an endothermic process. This work implied that despite of the same molecular formula some different core thermal properties would appear depending on synthesis conditions.

Assignment of ¹H and $^{13}C$ Nuclear Magnetic Resonances of Ganglioside $G_{A1}$

  • 이경익;전길자;류경임;방은정;최병석;김양미
    • Bulletin of the Korean Chemical Society
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    • v.16 no.9
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    • pp.864-869
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    • 1995
  • Investigation of the structures of the gangliosides has proven to be very important in the understanding of their biological roles such as regulation of differentiation and growth of cells. We used nuclear magnetic resonance spectros-copy in order to investigate the structure of GA1. In order to do this, the assignment of spectra is a prerequisite. Since GA1 does not have polar sialic acid, the spectral overlap is severe. In order to solve this problem, we use 2D NMR spectroscopy and heteronuclear 1H/13C correlated spectroscopy in this study. Here, we report the complete assignment of the proton and the carbon spectra of the GA1 in DMSO-d6-D20 (98:2, v/v). These assignments will be useful for interpreting 1H and 13C NMR data from uncharacterized oligosaccharides and for determining the linkage position, the number of sugar rings, and the sequence of new ganglioside. Amide proton in ring Ⅲ shows many interring nOes and has intramolecular hydrogen bonding. This appears to be an important factor in tertiary folding of GA1. Based on this assignment, determination of three dimensional structure of GA1 will be carried out. Studies on the conformational properties of GA1 may lead to a better understanding of the molecular basis of its functions.