• Title/Summary/Keyword: Chemical structure analysis

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Synthesis and Electrochemical Characterization of Silica-Manganese Oxide with a Core-shell Structure and Various Oxidation States

  • Ryu, Seong-Hyeon;Hwang, Seung-Gi;Yun, Su-Ryeon;Cho, Kwon-Koo;Kim, Ki-Won;Ryu, Kwang-Sun
    • Bulletin of the Korean Chemical Society
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    • v.32 no.8
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    • pp.2683-2688
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    • 2011
  • Silica-manganese oxides with a core-shell structure were synthesized via precipitation of manganese oxides on the $SiO_2$ core while varying the concentration of a precipitation agent. Elemental analysis, crystalline property investigation, and morphology observations using low- and high-resolution electron microscopes were applied to the synthesized silica-manganese oxides with the core-shell structure. As the concentration of the precipitating agent increased, the manganese oxide shells around the $SiO_2$ core sequentially appeared as $Mn_3O_4$ particles, $Mn_2O_3+Mn_3O_4$ thin layers, and ${\alpha}-MnO_2$ urchin-like phases. The prepared samples were assembled as electrodes in a supercapacitor with 0.1 M $Na_2SO_4$ electrolyte, and their electrochemical properties were examined using cyclic voltammetry and charge-discharge cycling. The maximum specific capacitance obtained was 197 F $g^{-1}$ for the $SiO_2-MnO_2$ electrode due to the higher electronic conductivity of the $MnO_2$ shell compared to those of the $Mn_2O_3$ and $Mn_3O_4$ phases.

Pre-Service Chemistry Teachers' Awareness of Visually Impaired Students' Learning Situation through Scientific Inquiry about Molecular Structure of Ice in Darkroom (얼음의 분자구조에 대한 암실 속 과학탐구 활동에서 시각장애학생의 학습상황에 대한 예비 화학교사들의 인식)

  • Kim, Hak Bum;Cha, Jeongho
    • Journal of the Korean Chemical Society
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    • v.61 no.5
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    • pp.277-285
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    • 2017
  • The purpose of this study is to investigate the perspective of pre-service chemistry teachers on the learning situations of visually impaired students through scientific inquiry in a darkroom and to propose a teaching and learning method for students with visual impairments. Twenty-one pre-service chemistry teachers from college of education in Gyeongbuk were encouraged to explore individually hands-on model for the molecular structure of ice freely, and had a discussion with a one of the researchers during the activity. All the conversation and discussion were audio-taped and transcribed for analysis. As a result, pre-service chemistry teachers realized that learning situation of the visually impaired students was quite different with their perception while exploring and figuring out hands-on model of the molecular structure of ice in the darkroom. They already learned and could see this model by themselves but also recognized that visually impaired students had inconvenience and difficulty in learning science concepts. Based on these reflections, some pre-service chemistry teachers suggested directions for modification to fit visually impaired students' needs more.

Phase Relationships and Magnetic Properties of HDDR-treated $Sm_3$(Fe,Co,V)$_{29}$ Alloy

  • Kwon, Hae-Woong
    • Journal of Magnetics
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    • v.6 no.4
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    • pp.122-125
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    • 2001
  • Phase relationships of the HDDR (hydrogenation, disproportionation, desorption and recombination)-treated Sm$_3$(Fe,M)$_{29}$-type alloy with chemical composition of Sm$_{9}$Fe$_{65}$ $Co_{20}$V$_{6}$ were studied by X-ray diffraction (XRD) and by thermomagnetic analysis (TMA). The alloy was disproportionated into a mixture of $SmH_{x}$ and $\alpha$-Fe at high temperature under hydrogen gas. The disproportionated material was recombined into a mixture of Sm-(Fe,M) (M = Co and/or V) and $\alpha$-Fe phases. The structure of the Sm-(Fe,M) phase was dependent upon the recombination conditions, and a detailed phase diagram showing the phase relationships in the HDDR-treated alloy has been established. The Sm-(Fe,M) phase in material recombined above $900^{\circ}C$ had the $Sm_2Fe_{17}$-type structure, and it exhibited the $SmFe_{7}$-type structure when recombined at temperatures ranging from $700^{\circ}C$ to $850^{\circ}C$. Recombination below $650^{\circ}C$ led to the $SmFe_3$-type structure of the Sm-(Fe,M) phase. Curie temperatures of the Sm-(Fe,M) phases in the recombined material were significantly higher than those of the corresponding stoichiometric phases. It was suggested that the chemical composition of the Sm-(Fe,M) phases may be significantly different from that of the corresponding stoichiometric phases. All the HDDR-treated $Sm_{9}Fe_{65}Co_{20}V_{6}$ materials showed the soft magnetic features regardless of the phase constitution.n.

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The Crystal and Molecular Structure of Piperidinothiosemicarbazide (Piperidinothiosemicarbazide의 結晶 및 分子構造)

  • Koo, Chung Hoe;Kim Hoon Sup;Chang Chong Hwan
    • Journal of the Korean Chemical Society
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    • v.19 no.2
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    • pp.85-91
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    • 1975
  • The crystal structure of piperidinothiosemicarbazide, $C_6H_{13}N_3S$, has been determined by single crystal X-ray analysis. The space group is P21/c with four molecules in the unit cell of dimensions $a=14.68{\pm}0.04,\;b=4.59{\pm}0.02,\;c=12.92{\pm}0.04{\AA}\;and\;{\beta}=109.4{\pm}0.2^{\circ}$. Three-dimensional photographic intensities were estimated visually. The structure has been solved by an interpretation of a Patterson synthesis and refined by block-diagonal least-squares methods to give a final R value of 0.14 for 378 observed independent reflections. There are two independent hydrogen bonds in the structure. One of them is of the type N-H${\ldots}$S with the length 3.28 and $3.39{\AA}$, and another is of the type N-H${\ldots}$N with the length $3.03{\AA}$. Apart from the hydrogen bonding system the molecules are held together in the crystal by van der Waals forces.

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Crystal Structure of Dehydrated Partially Ag$^+$-Exchanged Zeolite A, Ag$_{4.6}Na_{7.4}$-A, Treated with Hydrogen at 350${^{\circ}C}$

  • Kim Yang;Seff Karl
    • Bulletin of the Korean Chemical Society
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    • v.6 no.4
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    • pp.202-206
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    • 1985
  • The crystal structure of The crystal structure of $Ag^+$-Exchanged Zeolite A, $Ag_{4.6}Na_{7.4}-A$, dehydrated, treated with $H_2$, and evacuated, all at $350^{\circ}C$, has been determined by single crystal x-ray diffraction methods in the cubic space group Pm3m at $24(1)^{\circ}C;$ a = $12.208(2)\AA.$ The structure was refined to the final error indices R1 = 0.088 and R2 (weighted) = 0.069 using 194 independent reflections for which II_0$ > $3{\sigma}(I_0)$. On threefold axes near the centers of 6-oxygen rings, $7.4 Na^+$ ions and $0.6 Ag^+$ ions are found. Two non-equivalent 8-ring $Ag^+$ ions are found off the 8-ring planes, each containing about $0.6 Ag^+$ ions. Three non-equivalent Ag atom positions are found in the large cavity, each containing about 0.6 Ag atoms. This crystallographic analysis may be interpreted to indicate that $0.6 (Ag_6)^{3+}$ clusters are present in each large cavity. This cluster may be viewed as a nearly linear trisilver molecule $(Ag_3)^0$ (bond lengths, 2.92 and 2.94 $\AA;$ angle, $153^{\circ})$ stabilized by the coordination of each atom to a Ag^+$ ion at 3.30, 3.33, and 3.43 $\AA$, respectively. In addition, one of the silver atoms approaches all of the 0(1) oxygens of a 4-ring at $2.76\AA.$ Altogether $7.4 Na^+$ ions, $1.8 Ag^+$ ions, and 1.8 Ag atoms are located per unit cell. The remaining $1.0 Ag^+$ ion has been reduced and has migrated out of the zeolite framework to form silver crystallites on the surface of the zeolite single crystal.

Induction of Fungal Secondary Metabolites by Co-Culture with Actinomycete Producing HDAC Inhibitor Trichostatins

  • Gwi Ja Hwang;Jongtae Roh;Sangkeun Son;Byeongsan Lee;Jun-Pil Jang;Jae-Seoun Hur;Young-Soo Hong;Jong Seog Ahn;Sung-Kyun Ko;Jae-Hyuk Jang
    • Journal of Microbiology and Biotechnology
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    • v.33 no.11
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    • pp.1437-1447
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    • 2023
  • A recently bioinformatic analysis of genomic sequences of fungi indicated that fungi are able to produce more secondary metabolites than expected. Despite their potency, many biosynthetic pathways are silent in the absence of specific culture conditions or chemical cues. To access cryptic metabolism, 108 fungal strains isolated from various sites were cultured with or without Streptomyces sp. 13F051 which mainly produces trichostatin analogues, followed by comparison of metabolic profiles using LC-MS. Among the 108 fungal strains, 14 produced secondary metabolites that were not recognized or were scarcely produced in mono-cultivation. Of these two fungal strains, Myrmecridium schulzeri 15F098 and Scleroconidioma sphagnicola 15S058 produced four new compounds (1-4) along with a known compound (5), demonstrating that all four compounds were produced by physical interaction with Streptomyces sp. 13F051. Bioactivity evaluation indicated that compounds 3-5 impede migration of MDA-MB-231 breast cancer cells.

A Study on the Structural Analysis of Amorphous Silicondioxide Prepared Sol-Gel Method with XRD (X-선 회절을 이용한 비정질 SiO$_2$ Gel 의 구조 해석에 관한 연구)

  • Yoon dai Hyun;Kim Ki Sun;Jung Hyun Chai
    • Journal of the Korean Chemical Society
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    • v.34 no.5
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    • pp.413-417
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    • 1990
  • The structural variation process of amorphous SiO$_2$ gel upon heat-treatment conditions of 80, 250, 450 and 1000$^{\circ}C$ has been studied by using the radial distribution functions (RDF$_{obs}$) estimated from the X-ray diffraction intensities. The expected gel structure was determined by comparing the RDF$_{obs}$ with those for the other six standard samples selected appropriately. The structure of specimens prepared by sol-gel method is well consistent with that of fused SiO$_2$ (${\beta}$-cristobalite with cubic symmetry) except a slight difference in O-O band distance.

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Comparative Homology Modeling and Ligand Docking Study of Human Catechol-O-Methyltransferase for Antiparkinson Drug Design

  • Lee, Jee-Young;Kim, Yang-Mee
    • Bulletin of the Korean Chemical Society
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    • v.26 no.11
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    • pp.1695-1700
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    • 2005
  • Catechol-O-methyltransferase (COMT, EC 2.1.1.6) is an S-adenosylmethionine (SAM, AdoMet) dependent methyltransferase, and is related to the functions of the neurotransmitters in various mental processes, such as Parkinson’s disease. COMT inhibitors represent a new class of antiparkinson drugs, when they are coadministered with levodopa. Based on x-ray structure of rat COMT (rCOMT), the three dimensional structure of human COMT (hCOMT) was constructed by comparative homology modeling using MODELLER. The catalytic site of these two proteins showed subtle differences, but these differences are important to determine the characterization of COMT inhibitor. Ligand docking study is carried out for complex of hCOMT and COMT inhibitors using AutoDock. Among fifteen inhibitors chosen from world patent, nine models were energetically favorable. The average value of heavy atomic RMSD was 1.5 $\AA$. Analysis of ligand-protein binding model implies that Arg201 on hCOMT plays important roles in the interactions with COMT inhibitors. This study may give insight to develop new ways of antiparkinson drug.

Electrochemical Study of the Copolymer Formation Between o-Chlorophenol and o-Hydroxyphenol

  • Sayyah, Said M.;Abd-Elrehim, Said S.;Azooz, Rehab E.;Mohamed, Fatma
    • Journal of the Korean Chemical Society
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    • v.58 no.3
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    • pp.289-296
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    • 2014
  • Electrochemical copolymerization of o-chlorophenol (oCP) with o-hydroxyphenol (oHP) was carried out in aqueous $H_2SO_4$ by using cyclic voltammetry (CV) technique. In addition, CV was used to evaluate the differences in electrochemical characteristics of the copolymer in comparison with the corresponding homopolymers, poly(o-chlorophenol) (PoCP) and poly(o-hydroxyphenol) (PoHP). The variation of peak currents with respect to sweep rates was compared between copolymer and homopolymers, PoCP and PoHP, films. Further support for copolymer characterization was obtained by recording UV-visible, IR spectra and elemental analysis. The mechanism of the electrochemical polymerization has been discussed. The monomer reactivity ratios ($r_1$ and $r_2$) were calculated using Fineman-R$\ddot{o}$ss method and was found to be 0.4 and 1.3 repetitivelly and the copolymer structure is a block structure and more rich in oHP units.

Conformational and Structural Changes of Choline Oxidase from Alcaligenes Species by Changing pH Values

  • Hekmat, A.;Saboury, A. A.;Divsalar, A.;Khanmohammadi, M.
    • Bulletin of the Korean Chemical Society
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    • v.29 no.8
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    • pp.1510-1518
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    • 2008
  • Results of intrinsic and extrinsic fluorescence studies on choline oxidase revealed that the enzyme at high alkaline pH values has more accessible hydrophobic patches relative to acidic pH. Fluorescence quenching studies with acrylamide confirm these changes. The quenching constants were also determined at different pH(s) by using the Stern-Volmer equation. CD studies showed that at higher pH a transition from $\alpha$-helix to $\beta$- structure was appeared while at lower pH the content of $\alpha$-helix structure was increased. Furthermore, analysis of the spectral data using chemometric method gave evidence for existence of intermediate components at very high pH(s). Results of thermal denaturation evaluated that the enzyme has the most instability at higher pH(s). Altogether low and high pH values caused significant alteration on secondary and tertiary structures of choline oxidase via inducing of an intermediate.