Unraveling the Stability and Magnetic Properties of Bis-Hydrated Mn(II) Complexes via Tailored Ligand Design
Niharika Keot,
Manabendra Sarma
Abstract:Exploring the electronic structure and dynamic behavior of Mn(II) complexes reveals fascinating magnetic properties and prospective biomedical applications. In this study, we investigate the solvent phase dynamics of heptacoordinated Mn(II) complexes through ab initio molecular dynamics simulations and density functional theory (DFT) calculations with effectively varying temperatures. We observed that the complex with high stability ([Mn(pmpa)(H 2 O) 2 ]) remains relatively rigid as the temperature increases t… Show more
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