title: A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.
abstract: This work is focused in three topical subjects: intermolecular interactions, metal ions, and aromaticity. A comprehensive MP2/6-31 + G and B3LYP/6-31 + G study of the influence of cation-π interactions on the aromatic character of phosphole was conducted. For this purpose, the structures of complexes were optimized at both theoretical level and different magnetic properties were evaluated. The main conclusion is the increase of the aromatic character of the phosphole when complexes with Li(+), Be(2+), and Al(3+) are formed.
authors: Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n, 15782 Santiago de Compostela, Spain. angeles.pena@usc.es
authors: Angeles
authors: A
authors: Peña-Gallego
authors: Jesús
authors: J
authors: Rodríguez-Otero
authors: Enrique M
authors: EM
authors: Cabaleiro-Lago
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