A quantitative basis for a scale of Na+ affinities of organic and small biological molecules in the gas phase.

Abstract : High Pressure Mass Spectrometric experiments and ab initio calculations have been carried out in order to establish a series of accurate gas phase sodium ion affinities of organic molecules with a wide variety of functional groups. Ab initio calculations have also been performed on the sodium complexes of three amino acids, serine, cysteine and proline. A systematic critical evaluation of experimental and computational literature results shows that a significant number require revision. Based on comparisons with accurate experimental measurements, the ab initio procedure used is shown to yield sodium ion affinities with an accuracy of ca. 1 kcal.mol-1. This enables the construction of the first reliable table of gas phase Na+ affinities for organic and small biological molecules.
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Submitted on : Wednesday, March 10, 2010 - 11:25:44 AM
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S. Hoyau, K. Norrman, T. B. Mcmahon, Gilles Ohanessian. A quantitative basis for a scale of Na+ affinities of organic and small biological molecules in the gas phase.. Journal of the American Chemical Society, American Chemical Society, 1999, 121 (38), pp.8864-8875. ⟨10.1021/ja9841198⟩. ⟨hal-00462577⟩

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