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- W3199801836 abstract "Abstract The reaction of a tungsten carbyne complex, MeC≡WBr(CO) 4 , with 1,6‐heptadiyne was investigated using density functional theory (DFT) calculations. It was suggested that the plausible mechanism involves [2+2] cycloaddition of the carbyne with the diyne, subsequent insertion of CO and alkyne into a metallacyclobutadiene intermediate, and a final reductive elimination step from a metallacycloheptatrienone intermediate to produce a η 5 ‐cyclohexadienyl complex. A related Ru‐catalyzed reaction of 1,6‐heptadiyne involving a hydroxycarbyne complex was investigated to propose a possible pathway starting from a bis(hydroxycarbyne) complex, (HOC≡) 2 Ru(CO) 2 . It was found that the biscarbyne complex undergoes carbyne‐carbyne coupling to generate a stable metallacyclopropene intermediate, which reacts with 1,6‐heptadiyne through two different pathways to produce the final η 6 ‐arene complex. Moreover, a non‐carbyne pathway was also investigated to propose an alternative mechanism." @default.
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- W3199801836 date "2021-10-05" @default.
- W3199801836 modified "2023-09-30" @default.
- W3199801836 title "Computational Mechanistic Study of Fused Phenol Formations from 1,6‐Heptadiyne Involving Carbyne Complexes" @default.
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- W3199801836 doi "https://doi.org/10.1002/cctc.202101218" @default.
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