title: Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals.
abstract: Planar tetracoordinate carbons (ptC's) can be stabilized by four-membered ring perimeters composed of four bare transition metal atoms. DFT analyses of the molecular orbitals, electronic structures, energies, and magnetic properties of these CM4 species (where M represents isoelectronic combinations of Cu, Ni, Ag, and Pd) reveal striking similarities with main group metal ptC analogues (e.g., CAl2Si2, CAl4Na-, and C5Li2). While the CCu4(2+), CAg4(2+), and CNiCu3+ ions have the largest HOMO-LUMO separations, CCu4(2+) is the best candidate for detection by gas-phase photoelectron spectroscopy.
authors.affiliation: Center for Computational Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.
authors.forename: Debjani
authors.initials: D
authors.lastname: Roy
authors.forename: Clémence
authors.initials: C
authors.lastname: Corminboeuf
authors.forename: Chaitanya S
authors.initials: CS
authors.lastname: Wannere
authors.forename: R Bruce
authors.initials: RB
authors.lastname: King
authors.forename: Paul V R
authors.initials: PV
authors.lastname: Schleyer