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• W2885819996 endingPage "13081" @default.
• W2885819996 startingPage "13076" @default.
• W2885819996 abstract "Abstract It is a current trend to explore multi‐bonded and unsaturated main group compounds that can interact with small molecules, in order to find non‐metal catalysts. Notably, Braunschweig et al. found that diboryne stabilized by N ‐heterocyclic carbenes (NHCs) can bind and activate CO. Here we explore the bonding nature of B 2 (NHC) 2 and its activation mechanism for CO from a novel theoretical perspective. While the ground state of B 2 is of a single bond, the approach of NHCs excites B 2 to its third excited state of a triple bond with two significant σ‐holes at the two ends. The subsequent electrostatic attraction drives the formation of B 2 (NHC) 2 . However, only one of the two π bonds (HOMOs) of B 2 (NHC) 2 fits to one of the degenerate LUMOs of CO. Interestingly, the strong steric repulsion between CO and B 2 (NHC) 2 leads to the HOMO–LUMO swap in the latter. Subsequently, both HOMO and HOMO−1 of B 2 (NHC) 2 can effectively interact with the two π* anti‐bonding orbitals (LUMO and LUMO+1) of CO, resulting in substantial electron back‐donation and the ultimate activation of CO." @default.
• W2885819996 created "2018-08-22" @default.
• W2885819996 creator A5000940583 @default.
• W2885819996 creator A5011485494 @default.
• W2885819996 creator A5011717029 @default.
• W2885819996 creator A5018002453 @default.
• W2885819996 date "2018-08-31" @default.
• W2885819996 modified "2023-10-18" @default.
• W2885819996 title "The Transition‐Metal‐Like Behavior of B₂(NHC)₂ in the Activation of CO: HOMO–LUMO Swap Without Photoinduction" @default.
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• W2885819996 doi "https://doi.org/10.1002/anie.201805952" @default.
• W2885819996 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30084124" @default.
• W2885819996 hasPublicationYear "2018" @default.
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