| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Outline of Final Research Achievements |
Solute-solvent interactions often play essential roles in solution reaction kinetics not only statistically but dynamically. Under extremely high pressure, reaction rate constants does not obey Transition State Theory invoked by strong solute-solvent friction in viscous solvent; for example, Z/E isomerization reaction of nitoroazobenzene and benzylideneanilines or thermally backward cyclization reaction of hexadienone to naphthopyran. Although this pressure-dependent rate anomaly has been phenomenology interpreted by macroscopic models, the detailed mechanism at molecular level remain unresolved. In this study, the anomaly were computationally studied by means of experimental evaluation of reaction rate constant under high pressure and molecular dynamics simulations.
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