Molecular ionization and deprotonation energies as indicators of functional coating performance

Abstract

The molecular ionization and deprotonation of small organic compounds are important molecular properties which are increasingly being calculated and considered in the mechanistic justification of functional coating performance. Often, only a few molecules are examined for any given set of systems, leading to potentially spurious correlations between calculated molecular properties, and experimentally observed trends. In this study the calculated molecular ionization potential, electron affinity, fundamental gap, and deprotonation energies of 28 small organic molecules will be investigated using ab initio methods, to explore the role that in silico simulation could have in predicting the performance of a functional coating. Results will be presented with respect to an experimentally determined measure of functional coating efficacy. It will be shown that there is no apparent correlation between the experimentally determined measure of the functional coating performance and the calculated molecular properties of small organic molecules investigated in this study. These findings cast aspersions on the popularised relationship between a single molecular property and the ultimate efficacy of a functional coating.