Free Energy Map for Halogen Exchange Reaction of Alkyl Halide 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自由エネルギーマップ

Description

When many solvent molecules are around the solute molecules, it is necessary to take account of the free energy difference along the reaction. To evaluate how solvent molecules affect the reaction profile, we calculated the free energy maps for X-+CR3X+100H2O (X=F or Cl, R=H or CH3) using QM/MM method together with Monte Carlo method. We found a reaction path in aqueous solution is close to the IRC path in gas phase in the reaction of Cl-+CH3Cl, while it is different in the reaction of Cl-+C(CH3)3Cl.

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Keywords

Details 詳細情報について

  • CRID
    1390282680531844480
  • NII Article ID
    130004646414
  • DOI
    10.11494/kisoyuki.55.0.77.0
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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