A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

被引：0
|
作者：
Angeles Peña-Gallego
Jesús Rodríguez-Otero
Enrique M. Cabaleiro-Lago
机构：
[1] Universidade de Santiago de Compostela,Departamento de Química Física, Facultade de Química
[2] Universidade de Santiago de Compostela,Departamento de Química Física, Facultade de Ciencias
[3] Campus de Lugo,undefined
来源：
Journal of Molecular Modeling | 2012年 / 18卷
关键词：
Aromaticity; Cation-π interactions; DFT calculations; Magnetic properties; MP2 calculations; Phospholes;
D O I：
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中图分类号：
学科分类号：
摘要：
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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页码：765 / 770
页数：5
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