title: 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.
authors.affiliation: Department of Chemistry, National Tsing Hua University, 101 KuangFu Road Sec. 2, HsinChu, 30013, Taiwan.
authors.forename: Ka-Un
authors.initials: KU
authors.lastname: Lao
authors.forename: Pei-Kang
authors.initials: PK
authors.lastname: Tsou
authors.forename: Timm
authors.initials: T
authors.lastname: Lankau
authors.forename: Chin-Hui
authors.initials: CH
authors.lastname: Yu