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 Al 4 2 - 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
