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- W1995738130 endingPage "11365" @default.
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- W1995738130 abstract "DFT calculations have been carried out to study the Rh-catalyzed site selective ring-opening reactions of phenylcyclobutabenzenol (1a). Our calculations supported that the mechanism involves β-carbon elimination in a rhodium(I) phenylcyclobutabenzenolato complex followed by alcoholysis. The favorable β-carbon elimination involves the cleavage of the C(sp2)–C(sp3)(OH)(Ph) bond in 1a, which determines the site selectivity. The mechanism and regioselectivity of the related Rh-catalyzed insertion reaction of the asymmetric alkyne MeC≡CPh with phenylcyclobutabenzenol (1a) was also investigated. The key step involves the alkyne insertion into the Rh–C σ bond of a species resulting from the favorable β-carbon elimination in the rhodium(I) phenylcyclobutabenzenolato complex. The favorable insertion couples the metal-bonded carbon with the methyl-substituted carbon of MeC≡CPh." @default.
- W1995738130 created "2016-06-24" @default.
- W1995738130 creator A5054639075 @default.
- W1995738130 creator A5064842058 @default.
- W1995738130 date "2013-10-28" @default.
- W1995738130 modified "2023-09-30" @default.
- W1995738130 title "Theoretical Studies of Ring-Opening Reactions of Phenylcyclobutabenzenol and Its Reactions with Alkynes Catalyzed by Rhodium Complexes" @default.
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- W1995738130 doi "https://doi.org/10.1021/jo4019123" @default.
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