Copper atom representation in charge density analysis of (5-chlorosalicylate)-(2,9-dimethylphenanthroline)-(aqua) copper complex: Experimental and theoretical study

Abstract

The crystal structure of (5-chlorosalicylate)-(2,9-dimethylphenanthroline)-(aqua) copper complex (1) was determined at 100 K. In order to explore the electronic structure of the studied compound in the solid state, an experimental charge density analysis has been performed from high-resolution X-ray data. Moreover, three different approaches for the treatment of copper atom within the multipolar refinement were used to model the experimental charge density of the studied compound. Appropriateness of the individual copper atom representations were critically compared to each other and to BLYP/6-311G** theoretical calculations by means of refinement statistics, error analysis, negative Laplacian or deformation density plots as well as Bader's Atoms In Molecule (AIM) analysis and d-populations analysis. The electrostatic potential was calculated to evaluate the reactivity of (1).