| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2017: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Outline of Final Research Achievements |
We analyzed how the chemical reaction starts and how the substrate goes over the energy barrier from a dynamic point of view by combining the quantum mechanical and the molecular dynamics methods. We selected the SN2 reaction of 2-chlorobutane with OH- as a model reaction and performed the QM- and the ONIOM-MD simulations in the gas phase and the water solvent, respectively. As a result, it was found that the kinetic energy concentrates on the atoms participating in the reaction just before the reaction, and the substrate climbs up and down the energy barrier only when the velocity vector of those atoms satisfies a certain pattern. The pattern of the velocity vector changes in the water solvent due to the dynamic effects of the water solvent molecules on the substrate.
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