Hirshfeld surface and fingerprint plot analysis of non-covalent interaction (NCI) in Cu^II −based catecholase models

Understanding of molecular packing is one of the favorable modes to study the mechanistic behavior of a supramolecular system. The present study aims in analyzing the molecular packing and supramolecular arrangement of Cu⁺²-catecholase system [C₁₃H₁₃BrCuN₄O₂ (System A) C₁₄H₁₇BrCuN₄O₃ (System B) and C₂₀H₃₆Cl₂Cu₂N₄O₁₁ ((System C)] with variable auxiliary groups. These systems are well studied for their reversible binding with oxygen and catalytic property towards oxidation of ortho-diphenol. The primary novelty of such study is elucidating the architecture of auxiliary part of the system whose influence is studied but not understood in terms of the molecular packing. The respective supramolecular arrangement of the Cu (II) systems having such auxiliary part is reported herein which illustrates the interaction efficacy with macromolecules like proteins. The respective non covalent interactions (NCI) of aforementioned three antiferromagnetic Cu (II) species are reported using Hirsfeld analyses which also helps in the correlation of structure–property interaction.