Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand

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• 作者：Musabbir A. Saeed ; Bryan M. Wong ; Frank R. Fronczek ; Ramaiyer Venkatraman ; Md. Alamgir Hossain
• 刊名：Crystal Growth & Design
• 出版年：2010
• 出版时间：April 7, 2010
• 年：2010
• 卷：10
• 期：4
• 页码：1486-1488
• 全文大小：713K
• 年卷期：v.10,no.4(April 7, 2010)
• ISSN：1528-7505

文摘

Structural analysis of an adduct of a thiophene-based cryptand with tosylic acid shows the formation of a hybrid amine-water cyclic pentamer composed of four water molecules and one protonated amine in the charged hydrophobic cavity. The bulky tosylate groups remain outside the cavity, making the ligand favorable for hosting water molecules. Ab initio calculations based on density functional theory (DFT) confirm that the hybrid amine-water pentamer is stabilized inside the hydrophobic cavity of the cryptand.