• Title/Summary/Keyword: Bond mechanism

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Molecular Dynamics of the M intermediate of photoactive yellow protein in solution

  • Sakurai, Minoru;Shiozawa, Mariko;Arai, Shohei;Inoue, Yoshio;Kamiya, Narutoshi;Higo, Junichi
    • Journal of Photoscience
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    • v.9 no.2
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    • pp.134-137
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    • 2002
  • PYP consists of a water-soluble apoprotein and 4-hydroxycinnamyl chromophore bound to Cys69 via thiolester linkage, Upon absorption of a photon, the photocycle is initiated, leading to formation of several photo-intermediates. Among them, M intermediate is important to understand the signal transduction mechanism of PYP, because it is a putative signaling state. As well known, the dynamics of a protein is closely correlated with the occurrence of its function. Here we report the results of IO ns molecular dynamics (MD) simulation for the M intermediate in aqueous solution and discuss the characteristic feature of this state from a viewpoint of structural fluctuation.

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Rhodium-Catalyzed Reductive Decyanation of Nitriles Using Hydrosilane as a Reducing Agent: Scope, Mechanism and Synthetic Application

  • Tobisu, Mamoru;Nakamura, Ryo;Kita, Yusuke;Chatani, Naoto
    • Bulletin of the Korean Chemical Society
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    • v.31 no.3
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    • pp.582-587
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    • 2010
  • A rhodium-catalyzed reductive cleavage reaction of carbon-cyano bonds is developed using hydrosilane as a mild reducing agent. A wide range of nitriles, including aryl, benzyl, and $\beta$-hydrogen containing alkyl cyanides are applicable to this decyanation reaction. The method is also applicable to organic synthesis, in which benzyl cyanide is used as a benzyl anion equivalent and a cyano group functions as a removable ortho-directing group.

A Study on the Flexural Behavior of RC Beams Strengthened with High-Performance Carbon Fiber Bars (고성능 탄소섬유봉으로 보강된 철근콘크리트 보의 휨거동에 관한 연구)

  • 하기주;신종학;박연동;전찬목;이영범;김기태
    • Proceedings of the Korea Concrete Institute Conference
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    • 2002.10a
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    • pp.451-456
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    • 2002
  • An experimental study was carried out to investigate the flexural behavior of RC beams strengthened with high-performance carbon fiber bars. Specimens designed with the conventional retrofitting method were also tested to compare load-carrying capacity and ductility. As the results, specimens strengthened with high-performance carbon fiber bars showed much higher load-carrying capacity and ductility compared to specimens strengthened with a steel plate and carbon fiber sheets. The failure mechanism of the specimen strengthened with a high-performance carbon fiber bar was bond-slip, whereas that of the others were interface debonding or rip-off.

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Photochemistry of Some 1,1'-Dicycloalkenyls. The Mechanism of Sensitized Photocyclization (1,1'-디시클로알케닐 화합물에 대한 광화학적 연구)

  • Sang Chul Shim;Frederick P. Targos
    • Journal of the Korean Chemical Society
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    • v.20 no.3
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    • pp.212-220
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    • 1976
  • The photocyclization of 1,1'-dicycloalkenyls (1,1'-dicyclohexenyl, 1,1'-dicyclopentenyl, 1,1'-dicycloheptenyl and 1,1'-dicyclooctenyl) is studied. Irradiation at liquid nitrogen temperature does not show trans double bond band in IR spectra. Even though naphthalene and pyrene fluorescence are quenched very efficiently by 1, 1'-dicycloalkenyls, no or trace amount of cyclobutenes are accompanied. When acetophenone or benzophenone is used, cyclobutene is obtained only from 1,1'-dicyclohexenyls, 1,1'-dicycloheptenyl giving some adducts. Naphthalene and pyrene sensitizes adduct formation but not cyclization. From above observations, it is concluded that photocyclization occurs from the planar s-cis triplet state rather than twisted triplet, singlet excited state or vibrationally excited ground state in sensitized photocyclization of 1,1'-dicycloalkenyls.

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Evolution of Interfacial Microstructure in Alumina and Ag-Cu-Zr-Sn Brazing Alloy (알루미나/Ag-Cu-Zr-Sn 브레이징 합금계면의 미세조직)

  • Kim, Jong-Heon;Yoo, Yeon-Chul
    • Transactions of Materials Processing
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    • v.7 no.5
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    • pp.481-488
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    • 1998
  • The active metal brazing was applied to bond Alumina and Ni-Cr steel by Ag-Cu-Zr-Sn alloy and the interfacial microstructure and reaction mechanism were investigated. Polycrystalline monoclinic $ZrO_2$ with a very fine grain of 100-150 nm formed at the alumina grain boundary contacted with Zr segregation layer at the interface. The $ZrO_2$ layer containing the inclusions and cracks were developed at the boundary of inclusion/$ZrO_2$ due to the difference in specific volume. The development of $ZrO_2$ at the interface was successfully explained by the preferential penetration of $ZrO_2$ at the interface was successfully explained by the preferential penetration of Zr atoms a higher concentration of oxygen and a high diffusion rate of Al ions into molten brazing alloy.

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Influence of Jahn-Teller Distortion on the Magnetic Coupling in Oxalato-Bridged Copper(II) Dimers: An Orbital Interpretation of the Superexchange Mechanism

  • Kang, Dae-Bok
    • Bulletin of the Korean Chemical Society
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    • v.26 no.12
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    • pp.1965-1968
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    • 2005
  • Extended H$\ddot{u}$ckel molecular calculations have been used to analyze how the magnitude of exchange coupling is influenced by the structural distortions in a series of dinuclear six-coordinate copper(II) complexes bridged by the planar bis-bidentate oxalate anion. Copper(II) ions have distorted octahedral surroundings, one being axially elongated and the other compressed. The magnetic interaction is strong in the former complexes and very weak in the latter. This is interpreted as resulting from a switching of magnetic spin orbitals due to the structural distortions (bond elongation or compression) of the copper sites.

Sensitivity of Ozone Concentrations to Ozone Precursor Emissions In Busan Metropolitan Area Using the Carbon Bond Mechanism IV (CB4를 이용하여 부산 지역의 오존 전구 물질의 배출량에 대한 오존 농도의 민감도)

  • Lee, Hwa-Woon;Roh, Soon-A;Kim, Heon-Sook
    • Proceedings of the Korea Air Pollution Research Association Conference
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    • 2003.05b
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    • pp.362-363
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    • 2003
  • Photochemical ozone is formed from nitrogen oxides (NOx) and volatile organic compounds(VOCs) through non-linear interactions between chemical reactions and meteorology, and the relationship between precursors and photochemical ozone will be changed to match the emission distribution and meteorological fields. It is generally known that for some conditions the process of ozone formation is controlled almost entirely by NOx and is largely independent of VOC, while for other conditions ozone production increases with increasing VOC and does not increase(or sometimes even decreases) with increasing NOx (omitted)

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Flexual-Shear Cracking Mechanism in Slender Reinforced Concrete Bems (철근콘크리트보의 휨전단균열 발생 메카니즘에 대한 연구)

  • Kim, Woo
    • Magazine of the Korea Concrete Institute
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    • v.10 no.3
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    • pp.185-196
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    • 1998
  • 이 논문은 직사각형 단면을 갖는 철근콘크리트 보에서 휨전단균열(Flexural-Shear Crack)이 원인을 규명하기 위해 모두 16개의 보를 실험한 결과를 기술한 것이다. 실험에 이용된 콘크리트보는 전단균열에 영향을 준다고 생각되는 몇 가지 요소를 인위적으로 소거 도는 고립되도록 특수하게 제작된 것이다. 이러한 특수보의 실험결과를 같은 재원을 갖는 보통의 정상보의 결과와 직접 비교하여서 그 차이를 분석함으로써 휨전단 균열의 발생원인을 규명하였다. 그 결과, 일반적인 콘크리트보에서의 휨전단균열 발생은 철근과 콘크리트의 경계면의 부착현상과 매우 밀접한 관련이 있는 것으로 나타났다. 또한 발생된 휨전단균열의 안정성은 주철근을 따라 발생되는 수평균열의 크기에 직접적인 영향을 받고 있는 것으로 나타났다. 본 연구에서 나타난 몇 가지 사실은 현재 사용중인 전단설계규준의 근본을 이루는 전단 위험단면개념과는 상반되는 것도 있었다. 실험에서 알아낸 사실을 근거로 전단파괴기구에 대한 새로운 가설을 제안하였다. 이 새 가설은 지금까지 잘 설명되지 않은 휨전단균열의 발생과 진행에 대한 원인 및 과정을 상당히 잘 설명해주고 있다고 생각된다.

Construction Mechanism of Reticular Structure of Plant Fiber

  • Xie, Yongqun;Tong, Queju;Chen, Yan
    • Journal of the Korea Furniture Society
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    • v.19 no.2
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    • pp.106-110
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    • 2008
  • This paper investigated and validated the mechanisms and principles for constructing reticular structure of plant fiber through frothing solution approach. After process, plant fibers became low-density reticular-structured block with all properties meeting Chinese standards for cushion packing materials. The bonds between fibers acted as knots in a truss and were strong enough to keep space occupied by bubbles in the frothing solution from shrinking in the subsequent draining process. The formation of the reticular structure depends mainly on the pressure difference between inside and outside bubble, the effect of surface adsorbent force on bubble film, and hydrogen bond among fiber hydroxide.

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Charge Flow in KH2PO4 Lattice Structure by Using the Proton-Beam Irradiation

  • Han, Doug-Young;Han, Jun-Hee;Lee, Cheal-Eui;Kim, Se-Hun
    • Journal of the Korean Magnetic Resonance Society
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    • v.12 no.2
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    • pp.111-118
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    • 2008
  • The mechanism of charge flow has been probed by measuring the $^{1}H$ chemical shift on a proton-irradiated ${KH_2}{PO_4}$ (KDP) single crystal. The proton irradiation caused the increase in $^{1}H$ chemical shift. It can be interpreted as the electronic charge transfer from the proton to oxygen atom, accompanied with the proton displacement along the hydrogen bond. For the high resolution $^{1}H$ chemical shift measurement, CRAMPS (Combined Rotation And Multiple Pulses) technique is utilized.