Design by computational chemistry of a new receptor for the detection and removal of radioactive cesium-137 in the environment

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550172
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Environmental chemistry
• Research Institution: Tohoku University
• Principal Investigator: PICHIERRI Fabio 東北大学, 工学(系)研究科(研究院), 准教授 (40374920)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 有害化学物質 / 計算化学 / イオン認識

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.

Free Research Field

量子化学計算