Planar tetracoordinate carbon species CLi3E with 12-valence-electrons†
Abstract
We exhibit theoretically a series of 12-valence-electron pentaatomic species CLi3E (E = N, P, As, Sb, Bi) and CLi3E+ (E = O, S, Se, Te, Po). The analyses of potential energy surfaces indicate that the C2v structures with a planar tetracoordinate carbon are the global minimum in these species except for E = N, P. A localized CE double bond is found in the planar tetracoordinate carbon species. The molecular orbitals and the valence populations reveal that the CE double bonds in CLi3E are different from those in CLi3E+. The thermodynamic and kinetic calculations show that some of the planar tetracoordinate carbon species are stable and are likely to exist in the gas phase.