Jump to main content
Jump to site search

Issue 2, 2004
Previous Article Next Article

Aromaticity on the edge of chaos: An ab initio study of the bimodal balance between aromatic and non-aromatic structures for 10π-dihetero[8]annulenes

Author affiliations

Abstract

The computed geometries of a class of 10π-annulenes containing two heteroatoms, which exhibit an acutely sensitive balance between π and σ influences upon ring planarity, reveal that the recent KMLYP hybridisation of the exchange functional in the DFT method is qualitatively superior to the more commonly used B3LYP hybrid for modelling the aromaticity of such systems.

Back to tab navigation

Supplementary files

Publication details

The article was received on 14 Oct 2003, accepted on 03 Nov 2003 and first published on 20 Nov 2003


Article type: Paper
DOI: 10.1039/B312724A
Citation: Phys. Chem. Chem. Phys., 2004,6, 310-313
  •   Request permissions

    Aromaticity on the edge of chaos: An ab initio study of the bimodal balance between aromatic and non-aromatic structures for 10π-dihetero[8]annulenes

    H. S. Rzepa and N. Sanderson, Phys. Chem. Chem. Phys., 2004, 6, 310
    DOI: 10.1039/B312724A

Search articles by author

Spotlight

Advertisements