Alkyl halide/halide Exchange Reaction Path on the Free Energy Surface in Aqueous Solution

DOI

Bibliographic Information

Other Title
  • 水溶液中におけるハロゲン化アルキルのハロゲン交換反応の反応経路

Description

Since many solvent molecules are around the solute molecules in solution, it is necessary to take account of free energy, i.e. not only enthalpy but also entropy. To evaluate how solvent molecules affect the reaction profile, we calculated the free energy changes along the exchange reaction path for X-+RX+100H2O (R=Me, Et, i-Pr, t-Bu X=F, Cl). We calculated two-dimensional free energy surfaces to search the reaction path in aqueous solution.

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Keywords

Details 詳細情報について

  • CRID
    1390282680531949696
  • NII Article ID
    130004645100
  • DOI
    10.11494/kisoyuki.18.0.331.0
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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