Correlation of C 1s binding energies in organic molecules with atomic charge calculated using a modified Sanderson formalism

Abstract

This communication seeks to study the correlation between the C 1s binding energy (BE) in organic molecules, both in the gaseous and solid phases, and the atomic charge on the carbon using the modified Sanderson method. An extremely good correlation is found for both cases, with the relationship between charge and BE being linear. The Sanderson approach for atomic charge calculation is extremely simple and not computationally intensive, as are other approaches such as ab initio quantum-chemical calculations of varying levels of complexity. The good correlation with binding energy values reported in the literature, together with the ease of calculation of the atomic charge, make the modified Sanderson approach a promising one from the experimentalists' point of view. Other advantages of this approach are also discussed in this article.