Abstract
Using the strategy to remove the O ligands from the previously reported planar hexacoordinate carbon (p6C) CO3Li3+, we designed a new planar pentacoordiante carbon (ppC) cluster CO2Li3+ with 18 valence electrons (ve). The unbiased DFT explorations of potential energy surfaces and high-level CCSD(T) calculations indicate that it is a true global minimum. Natural bond orbital (NBO) analyses reveal that there is mainly ionic bonding between C/O and Li atom, while there is covalent bonding between C and O atom. Bonding analyses indicate that the ppC core of CO2Li3+ is governed by two delocalized OCO 3c-2e π bonds and two localized CO 2c-2e σ bonds. Interestingly, ppC CO2Li3+ has a low vertical electron affinity of 3.08 eV, and can be classed as a superalkali cation. The current results built a link between the p6C CO3Li3+ and planar tetracoordinate carbon (ptC) COLi3+, which completed the series of COnLi3+ (n = 1–3) superalkali cations systems.
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