Jump to main content
Jump to site search

Issue 42, 2007
Previous Article Next Article

Chlorine–benzene complexes—the reliability of density functionals for non-covalent radical complexes

Author affiliations

Abstract

The structure of the chlorine atom–benzene complex has been a topic of significant controversy for more than 50 years. We have reexamined the structure of this complex with new density functional methods especially designed for non-covalent complexes, and compared the structures and energetics to those obtained using standard DFT and high accuracy composite methods. We find that the popular B3LYP functional fails to identify stationary points revealed by other functionals, and that the η1–σ complex appears to be more stable than the η1–π complex, contrary to other recent work, highlighting the careful selection of methods required in non-covalent radical systems.

Graphical abstract: Chlorine–benzene complexes—the reliability of density functionals for non-covalent radical complexes

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 Apr 2007, accepted on 01 Aug 2007 and first published on 21 Aug 2007


Article type: Paper
DOI: 10.1039/B704966H
Citation: Phys. Chem. Chem. Phys., 2007,9, 5649-5655
  •   Request permissions

    Chlorine–benzene complexes—the reliability of density functionals for non-covalent radical complexes

    A. K. Croft and H. M. Howard-Jones, Phys. Chem. Chem. Phys., 2007, 9, 5649
    DOI: 10.1039/B704966H

Search articles by author

Spotlight

Advertisements