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

Abstract

We present a global planar pentacoordinate carbon (ppC) featuring a hitherto unreported σ-σ diradical characteristic. Using the multi-reference approach combined with CCSD(T)/aug-cc-pVTZ level, 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 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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Article information


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

Chem. Commun., 2020, Accepted Manuscript
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, Accepted Manuscript , DOI: 10.1039/D0CC02236E

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