MP2 和 DFT 研究配合物对磷杂环戊二烯芳香性的影响。
A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.
机构信息
Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n, 15782 Santiago de Compostela, Spain.
出版信息
J Mol Model. 2012 Feb;18(2):765-70. doi: 10.1007/s00894-011-1107-3. Epub 2011 May 20.
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.
这项工作集中在三个主题上
分子间相互作用、金属离子和芳香性。本文采用 MP2/6-31 + G 和 B3LYP/6-31 + G 方法全面研究了阳离子-π 相互作用对磷叶立德芳香性的影响。为此，在理论水平和不同磁性质下优化了配合物的结构，并对其进行了评估。主要结论是，当形成与 Li(+)、Be(2+)和 Al(3+)的配合物时，磷叶立德的芳香性增加。
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