Conformational analysis, Part 32.† NMR, solvation and theoretical investigation of conformational isomerism in 3-fluorobutan-2-one and 3, 3-difluorobutan-2-one

RJ Abraham, CF Tormena, R Rittner

Index: Abraham, Raymond J.; Tormena, Claudio F.; Rittner, Roberto Journal of the Chemical Society. Perkin Transactions 2, 1999 , # 8 p. 1663 - 1667

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Citation Number: 22

Abstract

The solvent and temperature dependence of the 1H and 13C NMR spectra of 3-fluorobutan- 2-one (FB) and 3, 3-difluorobutan-2-one (DFB) are reported and the 4JHF, 1JCF and 2JCF couplings analysed using ab initio calculations and solvation theory. The solvent dependence of the IR spectra (carbonyl band) was also measured