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Creators/Authors contains: "Shao, Qianzhen"

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  1. ; ; ; ; (, Nature Communications)
    Abstract Radical substitution is a useful method to functionalize heterocycles, as in the venerable Minisci reaction. Empirically observed regiochemistries indicate that the CF2H radical has a nucleophilic character similar to alkyl radicals, but the CF3radical is electrophilic. While the difference between •CH3and •CF3is well understood, the reason that one and two Fs make little difference but the third has a large effect is puzzling. DFT calculations with M06-2X both reproduce experimental selectivities and also lead to an explanation of this difference. Theoretical methods reveal how the F inductive withdrawal and conjugative donation alter radical properties, but only CF3becomes decidedly electrophilic toward heterocycles. Here, we show a simple model to explain the radical orbital energy trends and resulting nucleophilicity or electrophilicity of fluorinated radicals. 
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  2. ; ; ; ; (, Journal of the American Chemical Society)
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  3. ; ; ; ; ; ; ; (, Nature Catalysis)
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  4. ; ; ; ; ; ; ; ; (, Nature)
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  5. ; ; ; ; (, Angewandte Chemie International Edition)
    Abstract The combination of electrocyclizations and cycloadditions accounts for the formation of a range of fascinating natural products. Cascades consisting of 8π electrocyclizations followed by a 6π electrocyclization and a cycloaddition are relatively common. We now report the synthesis of the tetramic acid PF‐1018 through an 8π electrocyclization, the product of which is immediately intercepted by a Diels–Alder cycloaddition. The success of this pericyclic cascade was critically dependent on the substitution pattern of the starting polyene and could be rationalized through DFT calculations. The completion of the synthesis required the instalment of a trisubstituted double bond by radical deoxygenation. An unexpected side product formed through 4‐exo‐trig radical cyclization could be recycled through an unprecedented triflation/fragmentation. 
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  6. ; ; ; ; ; ; ; ; ; (, Journal of the American Chemical Society)