Charge distribution in Mn(salen) complexes |
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Authors: | Filipe Teixeira Ricardo Mosquera André Melo Cristina Freire Maria Natália D S Cordeiro |
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Institution: | 1. REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, , 4169‐007 Porto, Portugal;2. Departamento de Química Física, Facultade de Química, Universidade de Vigo, , 36310 Vigo, Galicia, Spain |
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Abstract: | The charge and spin distribution in manganese‐salen complexes were analyzed using different basis sets and density functionals. Five population analysis methods Mulliken, Löwdin, Natural population analysis (NPA), atoms in molecules (AIM), and CHelpG] were used to characterize the charge distribution. Results show that NPA and AIM were the only methods capable of giving charges with the correct sign for all cases under study. According to the analysis of the natural charge and spin distributions, the salen ligand shows a complex behavior, counteracting the effect of the chloro and oxo ligands on the metal center. Furthermore, the presence of a chloride counter ion increases the oxo‐radical character of Oxo‐Mn(salen) complexes, which may play an important role in the rationalization of the catalytic properties of Mn(salen) complexes. © 2014 Wiley Periodicals, Inc. |
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Keywords: | density functional theory Mn(salen) effective atomic charges population analysis |
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