Ipsocentric ring currents in density functional theory

Abstract

The ipsocentric approach to calculation of induced current density is implemented at the DFT level of theory. CTOCD-DZ maps of the current density calculated at the B3LYP and PBE DFT levels of theory are presented for benzene, planarised cyclooctatetraene, the phenalenyl cation and anion, their boron- and nitrogen-containing analogues, and the Al2_ 4 ion. Complete qualitative agreement is found between these plots, and those obtained at the coupled Hartree�Fock level, serving to show the robust nature of the orbital model of ring current and the underlying insights gained from the ipsocentric approach.