Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals.
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.
Roy
Debjani
D
Center for Computational Chemistry and Department of Chemistry, University of Georgia, Athens, Georgia 30602, USA.
Corminboeuf
Clémence
C
Wannere
Chaitanya S
CS
King
R Bruce
RB
Schleyer
Paul V R
PV