On the Hirshfeld surface for copper(II) atoms in different coordination environments

Abstract

Copper(II) chemistry has always attracted interest owing to its rich coordination geometry. On the one hand, the variety of geometries that the copper(II) atom can adopt makes it a versatile metal with high applicability. On the other hand, the difficulties in controlling the copper(II) geometry may hinder its use in the design of molecules. To evaluate the use of Hirshfeld surfaces for obtaining information related to coordination geometry in copper(II) compounds, the behaviour of the surfaces generated for the copper(II) centres in different coordination environments is analysed. Structural details of four compounds were retrieved from the Cambridge Structural Database and analysed along with the crystal structure of a new compound, namely chloro-bis(1,10-phenanthroline)copper(II) 2-carboxy-4-nitrobenzoate 4-nitrophthalic acid dihydrate {[CuCl(C12H8N2)2]+(C8H4NO6)−·C8H5NO6·2H2O}, here described. The obtained Hirshfeld surfaces behave differently according to the coordination environment, presenting different shapes and shape-related parameters. Furthermore, the curvature properties and fingerprint plots can be useful for evaluating the differences that might occur in the coordination environment.