Probing the dynamic behaviour and magnetic identification of seven coordinated Mn(ii) complexes: a combined AIMD and multi-reference approach
Literature Information
Niharika Keot, Manabendra Sarma
We present an in-depth solution phase dynamics of rare seven coordinated pentagonal bipyramidal Mn(II) complexes, together with their binding affinity anticipated using ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT). Moreover, the simulations at different temperatures (25 °C and 90 °C) interpret the rigidity and stability of the ligands with Mn(II) ions. An intuitive approach for modulating the easy plane magnetic anisotropy of the mononuclear Mn(II) complex has been revealed by this work. In this regard, we have performed an extensive theoretical study based on the ab initio CASSCF/NEVPT2 method, exhibiting the presence of an easy plane magnetic anisotropy with a positive value of axial zero-field splitting (ZFS) parameter D. The complex's magnetic properties and electronic relaxation reveal that the rhombic ZFS term (E) can be modulated as the symmetry around the Mn(II) ion varies. The magnitude of the D-value increased with a more symmetrical equatorial ligand as found in the order of [Mn(pydpa)(H2O)] > [Mn(cbda)(H2O)]− > [Mn(dpaaa)(H2O)]− > [Mn(dpasam)(H2O)]−. Furthermore, we found that substituting the equatorial oxygen atom with heavier S and Se-donor atoms switches the sign of magnetic anisotropy for the Mn(II) complexes. The magnitude of the D-value increased when the energy levels of the ground state (GS) and the first excited state (ES) decreased. The observed magneto-structural correlation reveals that shortening the distance of the axial water molecule (Mn–O(w)) increases the D-value by an order of magnitude for the symmetrical [Mn(pydpa)(H2O)] complex. Overall, the combined analysis of solution phase dynamics of Mn(II) complexes and their magnetic characterization opens up new avenues in coordination chemistry, molecular magnetism, spin-crossover materials, and catalysis.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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