Author:

Keywords:

hartree-fock calculations, current-density, continuous transformation, ring currents, origin, 02 Physical Sciences, 03 Chemical Sciences, 10 Technology, Chemical Physics

Abstract:

Ab initio current density formalism is used to investigate the response to external magnetic fields of the only known naturally occurring moieties which are formally anti-aromatic, i.e., dithiines. Magnetic susceptibility, nuclear shielding constants, and the topology of induced current densities indicate that although these molecules satisfy Huckel's rule for being anti-aromatic, they are not. In chiral dithiines, the multipolar expansion of the response contains non-vanishing anapole terms associated with 'spinning cuff' current lines. (C) 2003 Elsevier Science B.V. All rights reserved.