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A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole |
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| Authors: | Peña-Gallego Angeles Rodríguez-Otero Jesús Cabaleiro-Lago Enrique M. |
| Affiliation: | 1.Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n, 15782, Santiago de Compostela, Spain ;2.Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Avda. Alfonso X El Sabio s/n, 27002, Lugo, Spain ; |
| 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+, Be2+, and Al3+ are formed. |
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