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- W2079797657 abstract "Natural bond orbital (NBO) analysis of several early TSs does not support the σ → σ*# hypothesis. The σ→ π*CO interaction controls the carbonyl pyramidalization that, in turn, controls the π-selectivity of a nucleophilic addition. In contrast, late TSs are devoid of σ→ π*CO interactions, and they benefit from σ → σ*# interactions that control π-selectivity. The evidence in favor of Anh−Felkin's σ# → σ* hypothesis is weak. The electron-withdrawing σC-F in the 2-fluoropropanal-LiCN TS did not align anti to the incipient bond even though there was complete conformational freedom. The initial guess for the TS in which σC-F was held anti to σ# optimized to what had lost the said geometrical relationship. Furthermore, in the TS for axial addition of LiCN to 2-ax-F-cyclohexanone, the net σ → σ*# interaction was considerably larger than the net σ# → σ* interaction. The relative TS energies require that the equatorial addition of LiCN to 2-ax-F-cyclohexanone be favored over the axial addition in good compliance with the available experimental results." @default.
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- W2079797657 date "2006-04-28" @default.
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- W2079797657 title "Distinguishing the Early and Late Transition States and Exploring the Validity of σ → σ*#, σ# → σ*, and σ → π*<sub>C</sub><sub>O</sub> Concepts in Diastereoselection from NBO Analysis" @default.
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- W2079797657 doi "https://doi.org/10.1021/jo060291f" @default.
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