Güell Mireia, Matito Eduard, Luis Josep M, Poater Jordi, Solà Miquel
Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus de Montilivi, 17071 Girona, Catalonia, Spain.
J Phys Chem A. 2006 Oct 12;110(40):11569-74. doi: 10.1021/jp0631329.
Our research group has recently defined two new aromaticity indexes based on the analysis of electron delocalization in aromatic species using the quantum theory of atoms-in-molecules. One of these indexes is the para-delocalization index (PDI) that measures the electronic delocalization between para-related carbon atoms in six-membered rings. In this paper, we show that this index can be partitioned into individual molecular orbital contributions. We have applied this PDI decomposition to several polycyclic aromatic hydrocarbons showing that this partitioning provides new insight into the origin of aromaticity.
我们的研究小组最近基于使用分子中原子的量子理论对芳香族物种中的电子离域进行分析，定义了两个新的芳香性指数。其中一个指数是对位离域指数（PDI），它衡量六元环中对位相关碳原子之间的电子离域。在本文中，我们表明该指数可以分解为各个分子轨道的贡献。我们已将这种PDI分解应用于几种多环芳烃，结果表明这种分解为芳香性的起源提供了新的见解。
