A Promising Marriage Between Theory and Experiment: Density Functional Method Versus Mass Spectrometry

Abstract

The reliability of gaussian density functional method in reproducing and predicting a number of gas-phase thermochemical properties, that are currently obtained experimentally with modern mass spectrometry techniques, is shown through some molecular computations on systems including simple diatomics, amino acids and nucleic acid bases. The gas-phase thermochemical determinations concern: Proton affinities Affinities for metal ions Absolute basicities and acidities Structural characterizations include: Ion structures and potential energy surfaces Preferred attach sites for proton and metal ions. Comparisons with experimental data reveal a good agreement and open a new perspective for density functional based methods that can be used closely with modern mass spectrometry methodologies in order to complete gas-phase thermochemical data and characterize better simple and complex chemical systems.