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Issue 20, 2017
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Supramolecular nanotubes based on halogen bonding interactions: cooperativity and interaction with small guests

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Abstract

In this manuscript we study the formation of a series of self-assembled supramolecular nanotubes (SNTs) governed by noncovalent halogen bonding interactions. We have used eight different belts to construct the nanotubes, which are based on alternating benzene rings with 4-X-pyridine or p-X-benzonitrile rings (X = Br, I). The orientation of the halogen atoms can be parallel (denoted as “all up”) or antiparallel (denoted as “up/down”). In addition to the calculation of the formation energies of several binary and ternary assemblies, we have studied the ability of these non-covalently bonded self-organizing nanotubes to incorporate both anions and cations in their interior. We have used the BP86-D3/def2-TZVP level of theory to analyse the large assemblies and the RI-MP2/def2-TZVP level of theory for some model systems. This research emphasizes the role of σ-hole halogen bonds in the design and generation of assembled supramolecular structures and offers an approach for the creation of SNTs.

Graphical abstract: Supramolecular nanotubes based on halogen bonding interactions: cooperativity and interaction with small guests

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Publication details

The article was received on 17 Mar 2017, accepted on 12 Apr 2017 and first published on 19 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01724C
Citation: Phys. Chem. Chem. Phys., 2017,19, 12936-12941
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    Supramolecular nanotubes based on halogen bonding interactions: cooperativity and interaction with small guests

    A. Bauzá and A. Frontera, Phys. Chem. Chem. Phys., 2017, 19, 12936
    DOI: 10.1039/C7CP01724C

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