A quantitative basis for a scale of Na+ affinities of organic and small biological molecules in the gas phase. - École polytechnique Access content directly
Journal Articles Journal of the American Chemical Society Year : 1999

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.

Dates and versions

hal-00462577 , version 1 (10-03-2010)

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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, 1999, 121 (38), pp.8864-8875. ⟨10.1021/ja9841198⟩. ⟨hal-00462577⟩
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