A New Family of Bare and NHC-Ligand-Stabilized Planar Hexacoordinate Boron Species: Be₂B₄CE⁺ (E = N, P, and As) Clusters.

Authors

Prasenjit Das, Pratim Kumar Chattaraj

Published in

Chemphyschem : a European journal of chemical physics and physical chemistry. Volume 27. Issue 20. Oct 28, 2026.

Abstract

The occurrence of planar hexacoordination is of interest for main-group elements in the periodic table. In this study, we investigated the potential energy surfaces (PES) of Be₂B₄CE clusters (E = N, P, As, Sb, and Bi) across their neutral, mono-cationic, mono-anionic, di-cationic, and di-anionic charge states using density functional theory (DFT). Among these, Be₂B₄CN⁺, Be₂B₄CP⁺, and Be₂B₄CAs⁺ clusters exhibit a true planar hexacoordinate boron (phB) atom in their global minimum energy structures, all possessing C_s symmetry. In the case of the phB structure for the Be₂B₄CN⁺ system, the N atom is connected to the phB atom, whereas for other phB structures, there is no connection between the central boron atom and the E atoms. Natural charge analysis revealed that in the phB structure of the Be₂B₄CN⁺, the central boron atom is slightly negative, while it is notably negative for Be₂B₄CP⁺ and Be₂B₄CAs⁺ systems. Nucleus-independent chemical shift (NICS) calculations confirm that the phB structures possess σ/π-dual aromaticity. The most intriguing finding is that the planar geometry of the phB center remains intact upon coordination with the N-heterocyclic carbene (NHC) ligand.

PMID:
42933887
Bibliographic data and abstract were imported from PubMed on 27 Oct 2026.

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