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- W2893522751 abstract "Abstract The endocyclic ring expansion of N‐heterocyclic carbene (NHC) rings containing one N atom and one P, N, C, O or S heteroatom has been investigated in a computational study. Ring expansion was determined to follow a common pathway, leading to a final expanded six‐membered ring that was predicted to be thermodynamically stable for all heterocycles. However, reactivity is driven by kinetics with ring‐expansion reactivity not expected for the P/NHC and C/NHC (cAAC) containing heterocycles due to large barriers for ring‐expansion. In contrast, ring expansion is predicted to be feasible for N‐heterocyclic carbenes containing an O (O/NHC) or S (S/NHC) heteroatom, with insertion into the O−C and S−C bond favoured over insertion into the N−C bond, respectively." @default.
- W2893522751 created "2018-10-05" @default.
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- W2893522751 date "2018-10-24" @default.
- W2893522751 modified "2023-10-10" @default.
- W2893522751 title "Theoretical Investigation of Hydride Insertion into N‐Heterocyclic Carbenes Containing N, P, C, O and S Heteroatoms" @default.
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- W2893522751 doi "https://doi.org/10.1002/asia.201801285" @default.
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