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Avoided spin coupling: An unexpected σ-σ Diradical in global planar pentacoordinate carbon

Chemical Communications, ISSN: 1364-548X, Vol: 56, Issue: 53, Page: 7285-7288
2020
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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 2pz π electrons of C3Li3- are fully located at the C3 ring formed by C-C multiple bonds, in contrast to the perfect 2pz π-delocalization found in the well-known ppCs.

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