| Budget Amount *help |
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2012: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
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| Outline of Final Research Achievements |
In this work, we developed a new method (RISM-SCF-SEDD) in order to elucidate the mechanisms of chemical reactions in solution theoretically on the basis of quantum chemical approach and statistical mechanics. The developed methods were applied to the chemical reactions in ionic liquids, hydration reaction of cellobiose to glucose and hydration reaction of glucose to 5-hydroxymethylfurfural. In both cases, we found that protonation of solute molecules is an important step. The difference between activation free energies in ionic liquid and in aqueous phase is not large. This is because the protonation step in ionic liquid is stabilized by solvent chloride anions.
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