Electronic structure analysis reveals B-B bond weakening and Möbius aromaticity in late transition metal MB2 complexes, highlighting contrasting bonding behavior across transition metals.
Dewar–Chatt–Duncanson (DCD) model has been the celebrated model in describing metal–ligand donation and backdonation. However, this runs counter in the case of M-diborene and M-diboron complexes with early transition metals where B-B bond strengthening has been observed. However, the present study reveals that with late transition metals, the usual DCD model is preserved and the weakening of B-B bond in MB2 complexes (M = Ni, Pd, Pt) is observed. Electronic structure analysis has rationalized the opposite bonding scenario. Interestingly, all these MB2 (M = late transition metals) species are found to possess Möbius aromaticity while the early transition metal MB2 complexes are Hückel aromatic.
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Das et al. (2026) studied this question.
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