| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
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| Outline of Final Research Achievements |
Using DFT calculations and the crystal structures of selected macrocycles we investigated the binding of Cs+ ion to cucurbituril, calixarene, and sulfolane. Cucurbituril is a molecule with the shape of a pumpkin which can bind two Cs+ ions. The calculations indicate that binding of hydrated Cs+ ions to cucurbituril is favored by the weak Cs-OH2 bond. The binding of Cs+ ions to calixarene showed the importance of counterions. The advantage of using sulfolane is that this molecule is liquid at room temperature. Finally, we studied the structures of clusters containing Cs+ ions bonded to sulfate and ammonium ions.
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