A computational study of organic polyradicals stabilized by chromium atoms

Abstract

Density functional theory has been used to investigate the properties of organic high spin molecules. The M05/cc-pVDZ calculations predict a septet ground state for the 2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxocoronene-2,3,6,7,10,11-hexayl radical (coronene-6O). The computations show further that the formation of intermolecular carbon-carbon bonds yields a singlet ground state for the dimer rather than a possible tridectet state as expected from the monomer's multiplicity. A benzene molecule placed between coronene-6O molecules leads to the desired high-spin cluster, but the overall stability of the cluster is low. A chromium atom inserted between two peripheral C(6) rings of coronene-6O yields a sandwich structure with the expected tridectet ground state and a binding energy which is 15 times larger than the corresponding tridectet dimer stabilized by a benzene molecule. The presented DFT calculations suggest that a chromium atom can effectively link organic polyradicals to larger magnetic units.

Multiscale simulations of discotic materials

“…155;156 Discotic dimers can also be considered as prototypes for the examination of small scale organometallic systems. To this end, metal-intercalated discotic dimers of either pristine 157 or polyradical forms 158 of coronene have been examined at ab-initio levels of theory for the determination of structural, electronic, vibrational, and magnetic properties inherent to such metal-PAH complexations.…”