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C≡N bond scission can be a potential avenue for the functionalization of chemical bonds. We have conducted a computational study, using density functional theory (DFT) and ab initio multireference CASSCF methods, to unravel the intricate mechanistic pathways traversed in the copper‐promoted, dioxygen‐assisted reaction for the formation of aryl isocyanate species from aryl aldehyde. This aryl isocyanate...
C≡N bond scission can be a potential avenue for the functionalization of chemical bonds. We have conducted a computational study, using density functional theory (DFT) and ab initio multireference CASSCF methods, to unravel the intricate mechanistic pathways traversed in the copper‐promoted, dioxygen‐assisted reaction for the formation of aryl isocyanate species from aryl aldehyde. This aryl isocyanate...
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