O USO DAS FERRAMENTAS DA ANÁLISE DA SUPERFÍCIE DE HIRSHFELD NO ESTUDO DAS LIGAÇÕES NÃO-COVALENTES EM COMPLEXOS CORRELATOS

Abstract

THE USE OF HIRSHFELD SURFACE ANALYSIS TOOLS IN THE STUDY OF NON-COVALENT BONDS IN RELATED COMPLEXES. The analysis of non-covalent interactions in crystalline structures through the Hirshfeld surface method using the CrystalExplorer® software has been widely used by the global scientific community over the past few decades. Although widely recognized, as far as we know, there has been no publication on this subject in the Química Nova journal. Therefore, in this work, we intended to demonstrate how these tools could be employed to study and compare the non-covalent bonds in 21 mononuclear complexes of the type [MY2(o-XPy)2], [MY2(m-XPy)2], and [MY2(p-XPy)2], where M = Zn2+ or Co2+, Y = Cl-, Br-, or I-; Py = pyridinic ligand ortho-, meta-, or para-monosubstituted by X, where X = Cl-, Br-, or I-. With a main emphasis on halogen bonds and π···π stacking interactions, the study demonstrates how Hirshfeld analysis can be used for a qualitative and quantitative comparison of non-covalent bonds, proving to be an important tool for a comprehensive understanding of the forces that stabilize these complexes in the solid-state. The study demonstrates the potential of Hirshfeld surface analysis as a valuable resource for synthetic chemists to select chemical species for rational synthesis and achieve desired properties or supramolecular arrays.