• Title/Summary/Keyword: 화학반응성

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Determination of Reactivities by Molecular Orbital Theory (VII). SCF-IMO Studies on the Diels-Alder Reactions between Cyclopentadiene and 2-Substituted Acrylonitriles (화학반응성의 분자궤도론적 연구 (제7보). 시클로펜타디엔과 아크릴로니트릴 치환체간의 Diels-Alder 반응에 대한 SCF-IMO 연구)

  • Lee Ikchoon;Choi Eun Wha
    • Journal of the Korean Chemical Society
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    • v.19 no.4
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    • pp.218-224
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    • 1975
  • The ground state SCF IMO theory was applied to the Diels-Alder reactions of cyclopentadiene with 2-substituted acrylonitriles. The CNDO/2 MO of the separate systems, including both $\sigma$ and $\pi$ electrons, was used as starting point. The qualitative prediction of the relative reactivity was made with the calculated primary interaction energies. Here the calculated activation energies appeared to be realistic. The stereoselectivity determined by the calculated secondary interaction energies represented the endo-selectivity for all the substituents. The reason for the slightly unsymmetrical ring closure at the transition state was discussed in terms of valence inactive electron densities of the reacting atoms.

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Computational Study of Intermetallic Reaction Propagation in Nanoscale Boron/Titanium Metallic Multilayers (보론/티타늄 나노박막다층 내 이종금속간 화학반응 전파특성 해석연구)

  • Kim, Kyoungjin;Park, Joong-Youn
    • Journal of the Korean Society of Propulsion Engineers
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    • v.21 no.3
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    • pp.10-17
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    • 2017
  • The analytical modeling has been established on the self-propagation of intermetallic reaction in the spanwise direction of highly reactive boron and titanium nanoscale multilayers. Assuming that the reaction obeys Arrhenius kinetics, two-dimensional computations are carried out for heat and atomic species diffusion with exothermic reaction model in order to simulate the self-propagation of intermetallic reaction. The effects of bimetallic layer thickness and thickness ratio on the reaction propagation speed are tested and discussed in addition to the assessment of pre-mixing zone effects.

니트로화합물의 혼합위험 특성연구

  • 김관응
    • Proceedings of the Korean Institute of Industrial Safety Conference
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    • 2003.05a
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    • pp.297-302
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    • 2003
  • 국내 화학공업에 있어서 두드러진 특징중의 하나는 의약품, 염·안료 등과 같은 부가가치가 매우 큰 제품을 제조하는 정밀화학공업이 대부분을 차지하고 있으며, 반응기는 회분식으로 대상이 되는 공정의 반응조건 등을 제조자 스스로 결정해야 하는 것이 많아 오조작이나 열분해반응이나 폭주반응과 같은 이상반응 발생 시 조기 제어 미흡 등으로 인한 화재 폭발 등 중대사고가 발생할 위험성이 매우 크다. 실제로 회분식 반응기에 의한 사고가 빈번히 발생하였고 사고에 의한 피해도 심각하다.(중략)

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Comparison of the Chemical Reactivity between Sulfuric and Methanesulfonic Acids as a Leaching Agent (침출제로 황산과 메탄술폰산의 화학적 반응성 비교)

  • Tran, Thanh Tuan;Moon, Hyun Seung;Lee, Man Seung
    • Resources Recycling
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    • v.30 no.3
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    • pp.41-46
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    • 2021
  • Methanesulfonic acid (MSA) can be considered effective in the leaching of metals because of its advantageous physical and chemical properties. The chemical reactivities of MSA and sulfuric acid were compared based on their structures and the dissolution data of Co and Ni metal. The inductive and resonance effects play a vital role in the chemical reactivities of these two acids. The dissolution percentages of Co and Ni in the sulfuric acid solution were higher than those in the MSA solution under the same experimental conditions. Considering the strong acidity of MSA and the high solubility of its metal salts, MSA can be employed as a leaching agent for the recovery of metals.

Molecular Orbital Studies on Nucleophilic Reactivities of Phenethyl Chlorides (염화훼네틸의 친핵반응성에 대한 분자궤도론적 연구)

  • Lee, Euk-Suk;Lee, Ik-Choon
    • Journal of the Korean Chemical Society
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    • v.16 no.2
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    • pp.64-69
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    • 1972
  • Nucleophilic reactivities of 1-and 2-phenethyl chlorides have been investigated MO-theoretically using the EHT method. It has been shown that results of population analysis are consistent with the experimental order of relative nucleophilic reactivities and furthermore the reversal of the reactivity order for the less reactive nucleophile, $I^-$, could also be explained satisfactorily.

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Corrosion and Passivation of Nickel Rotating Disk Electrode in Borate Buffer Solution (Borate 완충용액에서 니켈 회전원판전극의 부식과 부동화)

  • Kim, Younkyoo
    • Journal of the Korean Chemical Society
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    • v.57 no.5
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    • pp.533-539
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    • 2013
  • The electrochemical corrosion and passivation of Ni rotating disk electrod in borate buffer solution was studied with potentiodynamic and electrochemical impedance spectroscopy. The mechanisms of both the active dissolution and passivation of nickel and the hydrogen evolution in reduction reaction were hypothetically established while utilizing the Tafel slope, impedance data, the rotation speed of Ni-RDE and the pH dependence of corrosion potential and current. Based on the EIS data, an equivalent circuit was suggested. In addition, carefully measured were the electrochemical parameters for specific anodic dissolution regions. It can be concluded from the data collected that the $Ni(OH)_2$ oxide film, which is primarily formed by passivation, is converted to NiO by dehydration under the influence of an electrical field.

Studies on the s-Triazinyl Reactive Dyes (III). Synthesis of Dichromophoric Monofluorotriazinyl Reactive Dye (s-Triazine계 반응성 염료에 관한 연구 (제3보). 2개의 발색단을 포함한 Monofluorotriazine 반응성 염료에 합성)

  • Kye Chun Nam;Won Tai Kim;Sang Woo Park
    • Journal of the Korean Chemical Society
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    • v.27 no.3
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    • pp.218-223
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    • 1983
  • Triazinyl reactive dye containing two different chromophore was synthesized by using trifluoro-s-triazine as reactive component. The yield of this dye was 72% and its colour was yellowish red as a mixed shade. The hydrolysis rate and dyeing properties of this dye were studied and compared with monochlorotriazinyl reactive dye. It was found that monofluorotriazinyl reactive dye showed much higher hydrolysis rate than monochlorotriazinyl reactive dye.

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Membrane Cayalytic Reactors Comprising Heteropoly Acid Catalysts and Polymer Membranes (12-텅스토인산 촉매와 고분자막으로 구성된 촉매막반응기)

  • 송인규;김재진;이화영
    • Proceedings of the Membrane Society of Korea Conference
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    • 1992.04a
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    • pp.35-36
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    • 1992
  • 화학반응이 주로 고온에서 일어나기 때문에 polymer membrane의 화학반응에의 적용은 거의 없었으며, 연구의 대부분은 열적 안정성이 좋은 inorganic membrane reactor에 대하여 이루어져 왔다. 산 및 산화환원 촉매로써의 12-텅스토인산은 반응물의 종류에 따라 특이한 흡착 특성을 보이며, 헤테로폴리산만이 지니는 특징적인 surface, bulk 특성 때문에 바능물의 종류에 따라 반응은 촉매의 surface and/or bulk에서 일어난다. 무기 축합산인 12-텅스토인산이 지니는 또 하나의 특징은 물, 알콜, ether 같이 산소를 포함하는 organic solvent에 매우 잘 녹는다는 사실이다.

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