Conformational analysis. Part 33. 1 An NMR, solvation and theoretical investigation of conformational isomerism in N, N-dimethylfluoroacetamide and N, N-dimethyl-α- …

CF Tormena, R Rittner, RJ Abraham…

Index: Tormena, Claudio F.; Rittner, Roberto; Abraham, Raymond J.; Basso, Ernani A.; Pontes, Rodrigo M. Journal of the Chemical Society. Perkin Transactions 2, 2000 , # 10 p. 2054 - 2059

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Citation Number: 32

Abstract

The solvent and temperature dependence of the 1H and 13C NMR spectra of N, N- dimethylfluoroacetamide (DMFA) and N, N-dimethyl-α-fluoropropionamide (DMFP) are reported and the 5JCF, 1JCF and 4JCF couplings analysed by solvation theory. Density function theory (DFT) at the B3LYP/6-311+ G (d, p) level with ZPE (zero point energy) corrections was used to obtain the conformer geometries. In DMFA, the DFT method gave ...