Our goal is to establish methods having potential to improve analysis of experimental X-ray photoelectron spectra of amino acids, large polypeptides, and DNA nucleosides in various environments by accurately calculating the core electron binding energies (CEBEs) and chemical shifts. In our study we use the ?SCF approach methodology. The Maximum Overlap Method was applied in order to prevent variational collapse of the final hole state. We have studied a great variety of pure and hybrid density functionals of seven categories, those being HF, LSDA, GGA, hybrid GGA, meta GGA, meta GGA hybrid, and range or asymptotically corrected functionals. Also, we examined performance of various standard and customized Pople, Dunning, Ahlrichs basis sets and several exotic ones. The selected methodologies have been tested for the CEBE calculations on selected proteinogenic amino acids and their polypeptides. Those calculated results have been compared with the experimental data, and the conclusions on the appropriateness of this method were drawn.

Accurate DFT computation of core electron binding energies and chemical shifts in selected amino acids and their polypeptides

248th National Meeting (2014)

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