Patterns of ring currents in conjugated molecules: A few-electron model
P. W. Fowler School of Chemistry, University of Exeter, Stocker Road, Exeter EX4 4QD, UK
Email: PWFowler@ex.ac.uk
Vendredi, 8 juin 2001, 10h30
Continuous transformation of origin of current density
allows accurate visualisation of ring currents and allows
solution of longstanding chemical debates on aromaticity
and patterns of current in circulenes, kekulene and PAH molecules.
CTOCD yields a unique and physically motivated definition of, and
symmetry criteria for, orbital contributions and hence a few-electron
interpretation of ring currents.