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Filipe Teixeira, Ricardo Mosquera, André Melo, Cristina Freire and Maria Natália D. S. Cordeiro Charge distribution in Mn(salen) complexes International Journal of Quantum Chemistry 114

Article first published online: 4 JAN 2014 | DOI: 10.1002/qua.24604

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Molecular complexes based on the manganese-salen scaffold (Mn(salen)) play an important role in enantiosselective catalysts. One of the most effective theoretical tools for interpreting the electronic structure of molecular systems, their charge distribution, is computed for several theoretical approaches and basis sets. The calculations suggest that the salen ligand acts as a charge reservoir for the Mn atom, and that the presence of chloride may play a pivotal role in their catalytic activity.

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