Combining a computational method with a chemical reactivity toolbox for temporary anions

What is it about?

Conventional quantum chemistry methods have been designed for the description of bound electrons. However, temporary anions are characterized by the presence of unbound electrons. They play crucial roles in many processes, for instance plasma technologies or DNA damage after ionizing radiation. Accurate modelling is of importance to understand these processes and the role of the unbound electrons. The temporary anions are hence out of reach of conventional methods. Currently existing methods for describing them often require a lot of computation time or computational resources. Furthermore, a useful toolbox for study of chemical reactivity, known as conceptual density functional theory (conceptual DFT), is not available using these methods. A second set of typically less demanding methods is aimed at stabilizing the unbound electron and make it bound again. We showed that is it possible to combine the so-called charge stabilization method with conceptual DFT, and applied it to a series of small molecules.

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Photo by Terry Vlisidis on Unsplash

Photo by Terry Vlisidis on Unsplash

Why is it important?

For the first time, the charge stabilization method was combined with conceptual density functional theory. Not only did we prove that it is computationally possible to combine them, but we also showed that the results have physical meaning, by comparing to earlier knowledge from experiments. This opens perspectives for studying the chemical reactivity of temporary anions, and the role of the unbound electron. As the method is computationally not expensive, the study of larger molecules such as DNA fragments is enabled as well. This can lead to better understanding of how ionizing radiation can cause DNA damage, and potentially to new methods for preventing this damage.

Perspectives