Extended Data Fig. 3: Natural localized molecular orbital (NLMO) analysis of transition state TS1.
From: A neutral σ0π2 carbene enabling hydrogen activation via a σ-face pathway
Two dominant donor–acceptor interactions are identified: σ(H–H) → σ0 (carbene) donation (left) and π2 (carbene) → σ*(H–H) back-donation (right), highlighting the cooperative σ-donation/π-back-donation manifold operative in H–H activation. Mesityl substituents were simplified to methyl groups for clarity.
