Analysis of Fundamental Organic Reaction Mechanisms by Using Molecular Dynamics Simulations: The Dynamics Effect on the Reaction Pathway

DOI 38 References

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Other Title
  • 分子シミュレーションによる有機反応機構解析：動力学的効果の検討

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Recently, dynamics effect is claimed to be a very important factor in determining the reaction mechanisms. In molecular dynamics (MD) simulations of the Beckmann rearrangement/fragmentation, E2/E1cb, and carbonyl addition/substitution, the dynamic path bifurcation was observed, where two reaction products were obtained dynamically depending on the shape of the potential energy surface after passing through the corresponding transition state (TS). This is a very significant problem because the strategies of organic syntheses are generally based on the transition state theory, intending to stabilize/destabilize the TS of a desired/undesired reaction relative to the other ones. As applications of the MD simulations in solution chemistry, fundamental organic reactions (SN2 reaction of the methyl diazonium ion, hydration and amination of formaldehyde) in water solution were examined by using the fragment molecular orbital method with MD, FMO-MD. These simulations revealed that the reactions in solution are more complicated and various than one would expect.

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Details 詳細情報について

  • CRID
    1390282680317945728
  • NII Article ID
    130004548590
  • DOI
    10.5059/yukigoseikyokaishi.72.393
  • ISSN
    18836526
    00379980
  • Text Lang
    ja
  • Data Source
    • JaLC
    • Crossref
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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