Selected as a quarterly HOT article collection in Dalton Transactions.
Dr. Kuduva R. Vignesh's paper was selected as a quarterly HOT article collection in Dalton Transactions. This paper presents theoretical research that revealed important aspects of the magnetic characteristics of {M3Ln3} (M = Ni(II), Cu(II), Zn(II) and Ln = Dy(III), Tb(III), Gd(III)) complexes, particularly the influence of different bridging ligands, including peroxide and hydroxide ions, on the Single-Molecule Magnetic (SMM) and Single-Molecule Toroic (SMT) properties. Detailed state-of-the-art ab initio and Density functional theory (DFT) calculations have been undertaken to understand these properties on nine of the fascinating {M3Ln3} double-triangular complexes that possess a peroxide ligand. The experimental magnetic relaxation process and the magnetic exchange interactions for all complexes were explained by the performed calculations, which also strongly imply that the peroxide bridge plays a role in observing SMM behavior in these systems. On the other hand, this peroxide bridge does not support the SMT behavior. Through model studies, it has been discovered that as compared to the LoProp charges of peroxide ion, the greater negative charges on the bridging hydroxide ion reduce quantum tunneling of magnetization (QTM) effects, enabling more desired SMM characteristics and also lead to good SMT behavior.