Hyperconjugative Electron-Delocalization Mechanism Controlling the Conformational Preference of Fluoroacetaldehyde and Methyl Fluoroacetate
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We confirmed by both canonical molecular orbital analysis and the orbital deletion procedure (ODP) that a hyperconjugative electron-delocalization mechanism is the main factor controlling the conformational preference for <I>cis</I> and <I>trans</I> conformations of fluoroacetaldehyde (FAA) and methyl fluoroacetate (MFA). The quantitative analysis based on the ODP approach shows that the effects of hyperconjugation are more important in the <I>cis</I> conformation than in <I>trans</I> conformation.
- Bull. Chem. Soc. Jpn.
Bull. Chem. Soc. Jpn. 79(4), 555-560, 2006-04-15
The Chemical Society of Japan