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- W2040300491 endingPage "4630" @default.
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- W2040300491 abstract "Ab initio calculations of the (methylsulfonyl)methyl anion (1), the ((trifluoromethyl)sulfonyl)methyl anion (1T), the (fluorosulfonyl)methyl anion (1F), and the (methylsulfonyl)isopropyl anion (1D) at the HF/6-31+G*//HF/6-31+G* level revealed a significant effect of fluorine substitution upon the structure and energy of α-sulfonyl carbanions. The Cα−S bond in 1T and 1F is shorter and the pyramidalization of the anionic carbon atom is less than in 1. In the anions 1T and 1F the Cα−S bond is shortened and the S−CF3(F) and the S−O bonds are lengthened as compared to the sulfones 3T and 3F. For all anions the staggered conformation (1, 1T, 1F, 1D) is energetically more stable than the eclipsed conformation (2, 2T, 2F, 2D). At the MP2/6-31+G*//HF/6-31+G* level the energy difference between the staggered and the eclipsed conformation is much larger for the fluorinated anions 1T and 1F than for 1 and 1D. The rotational barriers about the Cα−S bond of the fluorinated species 1T and 1F are in accordance with relat..." @default.
- W2040300491 created "2016-06-24" @default.
- W2040300491 creator A5010558671 @default.
- W2040300491 creator A5043818356 @default.
- W2040300491 creator A5080612612 @default.
- W2040300491 date "1996-01-01" @default.
- W2040300491 modified "2023-09-25" @default.
- W2040300491 title "Ab Initio Study of the Effect of Fluorination upon the Structure and Configurational Stability of α-Sulfonyl Carbanions: The Role of Negative Hyperconjugation" @default.
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- W2040300491 doi "https://doi.org/10.1021/ja953034t" @default.
- W2040300491 hasPublicationYear "1996" @default.
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