LAUSR

Abstract The nature of bonds in coordination environments of a homobimetallic supramolecular helicate complex has been studied using Quantum Theory of Atom in Molecule (QTAIM) and the electron localization function (ELF) analysis. The topological parameters at critical points (CPs) indicate that all bonds between nickel ions and ligand donors have non-covalent nature. The lack of any disynaptic basins in coordination environments confirms the QTAIM results. The broken-symmetry (BS) approach has been employed to predict properties of the complex using B3LYP functional and different basis sets for metal ions. The calculated magnetic exchange coupling constants (J) are 2683.34 and 2897.87 cm−1 for different metal basis sets. The NBO analysis has been performed to explain the role of coordination bonds nature in strong ferromagnetic behavior of the complex.