Roy, DebjaniCorminboeuf, ClemenceWannere, Chaitanya S.King, R. BruceSchleyer, Paul v R.2007-10-222007-10-222007-10-22200610.1021/ic060802ghttps://infoscience.epfl.ch/handle/20.500.14299/13202Planar tetracoordinate carbons (ptC's) can be stabilized by four-membered ring perimeters composed of four bare transition metal atoms. DFT analyses of the MOs, 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 analogs (e.g., CAl2Si2, CAl4Na-, and C5Li2). While the CCu42+, CAg42+, and CNiCu3+ ions have the largest HOMO-LUMO sepns., CCu42+ is the best candidate for detection by gas-phase photoelectron spectroscopy. [on SciFinder (R)]Density functional theory (B3LYP; of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); LUMO (HOMO gap; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); HOMO (LUMO gap; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Potential energy (effective-core; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Nuclear shielding (nucleus-independent chem. shifts (NICS); theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Total energy (of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Molecular structure (optimized; of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Electronic structure; Magnetic properties; Photoelectron spectra; Potential energy surface (theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals)planar tetracoordinate carbon centered four membered ring transition metal; mol structure calcn transition metal substituted planar tetracoordinate carbonPlanar Tetracoordinate Carbon Atoms Centered in Bare Four-membered Rings of Late Transition Metalstext::journal::journal article::research article