Abstract
We present a global planar pentacoordinate carbon (ppC) featuring a hitherto unreported σ-σ diradical characteristic. Using the multi-reference approach combined with the CCSD(T)/aug-cc-pVTZ method, the ppC C3Li3- was found to be an intriguing triplet ground state, in which the unpaired density is mostly located at three Li ligands. Chemical bonding analysis reveals that the 2pzπ electrons of C3Li3- are fully located at the C3 ring formed by C-C multiple bonds, in contrast to the perfect 2pzπ-delocalization found in the well-known ppCs.
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