title: Is there a lower limit to the CC bonding distances in neutral radical pi-dimers? The case of phenalenyl derivatives.
abstract: Two-electron multicenter (2e/mc) bonding of phenalenyl (PHYL) pi-dimers was found to be significantly affected by the electron density on the bonding active sites. The computational analysis shows that, upon appropriate beta-substitutions, the newly introduced dimers have the shortest and strongest covalent bonding interactions seen in any neutral pi-dimer. The unusual strengthening of the bonding was attributed to the reduced lone pair bond weakening effect, LPBWE, upon substitutions with electron-withdrawing groups.
authors.affiliation: Department of Chemistry, Georgetown University, 37th and O Street, Washington, DC 20057-1227, USA.
authors.forename: Yong-Hui
authors.initials: YH
authors.lastname: Tian
authors.forename: Miklos
authors.initials: M
authors.lastname: Kertesz
mesh_terms: D003198:Computer Simulation; D019281:Dimerization; D004583:Electrons; D005609:Free Radicals / Q000737:chemistry; D015394:Molecular Structure; D011083:Polycyclic Compounds / Q000737:chemistry*
chemical_list: D005609:Free Radicals; D011083:Polycyclic Compounds