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A self-assembled fluoride-water cyclic cluster of [F(H2O)]4(4-) in a molecular box.

ABSTRACT: We present an unprecedented fluoride-water cyclic cluster of [F(H(2)O)](4)(4-) assembled in a cuboid molecular box formed by two large macrocycles. Structural characterization reveals that [F(H(2)O)](4)(4-) is assembled by strong H-bonding interactions [OH···F = 2.684(3)-2.724(3) Å], where a fluoride anion plays the topological role of a water molecule in the classical cyclic water octamer. The interaction of fluoride was further confirmed by (19)F NMR and (1)H NMR spectroscopies, indicating the encapsulation of the anionic species within the cavity in solution. High-level DFT calculations and Bader topological analyses fully support the crystallographic results, demonstrating that the bonding arrangement in the fluoride-water cluster arises from the unique geometry of the host.

SUBMITTER: Hossain MA

PROVIDER: S-EPMC3601558 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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A self-assembled fluoride-water cyclic cluster of [F(H2O)]4(4-) in a molecular box.

Hossain Md Alamgir MA Saeed Musabbir A MA Pramanik Avijit A Wong Bryan M BM Haque Syed A SA Powell Douglas R DR

Journal of the American Chemical Society 20120713 29

We present an unprecedented fluoride-water cyclic cluster of [F(H(2)O)](4)(4-) assembled in a cuboid molecular box formed by two large macrocycles. Structural characterization reveals that [F(H(2)O)](4)(4-) is assembled by strong H-bonding interactions [OH···F = 2.684(3)-2.724(3) Å], where a fluoride anion plays the topological role of a water molecule in the classical cyclic water octamer. The interaction of fluoride was further confirmed by (19)F NMR and (1)H NMR spectroscopies, indicating the ...[more]

PMID: 22765503

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Project description:Self-assembling cyclic peptide nanotubes can form nanopores when they are inserted in lipid bilayers, acting as ion and/or water permeable channels. In order to improve the versatility of these systems, it is possible to specifically design cyclic peptides with a combination of natural and non-natural amino acids, enabling the control of the nature of the inner cavity of the channels. Here, the behavior of two types of self-assembling peptide motifs, alternating α-amino acids with γ- or δ-aminocycloalkanecarboxylic acids, is studied via molecular dynamics (MD) simulations. The behavior of water molecules in nanopores is expected to affect the properties of these channels and therefore merits detailed examination. A number of water models commonly used in MD simulations have been validated by how well they reproduce bulk water properties. However, it is less clear how these water models behave in the nanoconfined condition inside a channel. The behavior of four different water models-TIP3P, TIP4P, TIP4P/2005, and OPC-are evaluated in MD simulations of self-assembled cyclic peptide nanotubes of distinct composition and diameter. The dynamic behavior of the water molecules and ions in these designed artificial channels depends subtly on the water model used. TIP3P water molecules move faster than those of TIP4P, TIP4P/2005, and OPC. This demeanor is clearly observed in the filling of the nanotube, in water diffusion within the pore, and in the number and stability of hydrogen bonds of the peptides with water. It was also shown that the water model influences the simulated ion flux through the nanotubes, with TIP3P producing the greatest ion flux. Additionally, the two more recent models, TIP4P/2005 and OPC, which are known to reproduce the experimental self-diffusion coefficient of bulk water quite well, exhibit very similar results under the nanoconfined conditions studied here. Because none of these models have been parametrized specifically for waters confined in peptide nanotubes, this study provides a point of reference for further validation.

Dataset Information

A self-assembled fluoride-water cyclic cluster of [F(H2O)]4(4-) in a molecular box.

Publications

A self-assembled fluoride-water cyclic cluster of [F(H2O)]4(4-) in a molecular box.

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