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

ABSTRACT: 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.

SUBMITTER: Saeed MA

PROVIDER: S-EPMC2873190 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

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

Saeed Musabbir A MA Wong Bryan M BM Fronczek Frank R FR Venkatraman Ramaiyer R Hossain Md Alamgir MA

Crystal growth & design 20100401 4

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 ...[more]

PMID: 20495666

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