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Issue 53, 2020
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Avoided spin coupling: an unexpected σ–σ diradical in global planar pentacoordinate carbon

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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 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.

Graphical abstract: Avoided spin coupling: an unexpected σ–σ diradical in global planar pentacoordinate carbon

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Supplementary files

Article information


Submitted
27 Mar 2020
Accepted
14 May 2020
First published
14 May 2020

Chem. Commun., 2020,56, 7285-7288
Article type
Communication

Avoided spin coupling: an unexpected σ–σ diradical in global planar pentacoordinate carbon

M. Wang, X. Dong, Y. Ding and Z. Cui, Chem. Commun., 2020, 56, 7285
DOI: 10.1039/D0CC02236E

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