2024
DOI: 10.26434/chemrxiv-2024-qf84c-v2
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Evaluation of Point Group Symmetry in Lanthanide(III) Complexes – a New Implementation of the Continuous Symmetry Measure with Autonomous Assignment of the Principal Axis

Villads R. M. Nielsen,
Boris Le Guennic,
Thomas Just Sørensen

Abstract: The structure of molecular systems dictates the physical properties, and symmetry is determining for all electronic properties. This makes group theory a powerful tool in quantum mechanics, when computing molecular properties. For inorganic compounds, the coordination geometry has been estimated as idealized polyhedra of high symmetry, which through ligand field theory provides predictive capabilities. However, real samples rarely have ideal symmetry, and even though continuous symmetry measures can be used to… Show more

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