Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Tuesday 19th September 2017 from 8.00am to 4.00pm (BST).

During this time our website performance may be temporarily affected. If you have any questions please use the feedback button available under our menu button. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 20, 2017
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

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
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements