Jump to main content
Jump to site search

Issue 13, 2018
Previous Article Next Article

Site specificity of halogen bonding involving aromatic acceptors

Author affiliations

Abstract

Halogen bonding (XB) has become one of the most studied non-covalent interactions in the past two decades, owing to its wide range of applications in materials and biological applications. Most of the current theoretical and experimental studies focus on XB involving lone-pair acceptors due to its predictability in terms of crystal geometries. However, recent reports have advocated the importance of XB materials involving aromatic-type acceptors because of their relevance in functional materials, catalysis and biological systems. Herein, we report the XB site-specificity in several polycyclic aromatic hydrocarbons (PAHs) and N-heteroaromatic compounds that are ubiquitous in chemical systems. Based on a series of quantum chemical studies of Cl2 and Br2 XB complexes with 14 representative systems, these XB sites can be easily predicted using occupied molecular orbitals and atomic charges. We envisage that the predicted site maps will be useful for materials and drug design involving this class of non-covalent interactions.

Graphical abstract: Site specificity of halogen bonding involving aromatic acceptors

Back to tab navigation

Supplementary files

Publication details

The article was received on 23 Dec 2017, accepted on 23 Feb 2018 and first published on 23 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08343B
Citation: Phys. Chem. Chem. Phys., 2018,20, 8685-8694
  •   Request permissions

    Site specificity of halogen bonding involving aromatic acceptors

    S. J. Ang, A. M. Mak, M. B. Sullivan and M. W. Wong, Phys. Chem. Chem. Phys., 2018, 20, 8685
    DOI: 10.1039/C7CP08343B

Search articles by author

Spotlight

Advertisements