Charge Distribution in Mn( salen) Complexes

• Tipo: Artigo em Revista Científica Internacional
• Data: 2014

Autores

Filipe Teixeira (Autor) Outra; Ricardo Mosquera (Autor) Outra; Andre Melo (Autor) FCUP; Cristina Freire (Autor) FCUP; Maria Natalia D S Cordeiro (Autor) FCUP

Revista

Título: International Journal of Quantum Chemistry

Vol. 114

Páginas: 525-533

ISSN: 0020-7608

Editora: Wiley-Blackwell

Indexação

ISI Web of Knowledge - 12 Citações

Scopus - 0 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-009-7YW

DOI: 10.1002/qua.24604

Abstract (EN): The charge and spin distribution in manganese-salen complexes were analyzed using different basis sets and density functionals. Five population analysis methods [Mulliken, Lowdin, 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. (c) 2014 Wiley Periodicals, Inc.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9