六芳基苯中电子离域的计算研究。

Rios Citlalli, Salcedo Roberto

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 Coyoacán, México, D.F., Mexico.

Molecules. 2014 Mar 17;19(3):3274-96. doi: 10.3390/molecules19033274.

A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered when assessing the quantity of energy dissipated from each aromatic center. The influence of different substituents on electronic delocalization is also analyzed, as well as the role played by their frontier molecular orbitals.

对多种六芳基苯化合物进行了理论研究，以便比较由于所有这些物种所特有的环形离域效应而产生的能量变化。利用局部设计的等键反应研究了能量。结果表明，在评估每个芳香中心消散的能量数量时，每个取代基表现出的芳香性程度是一个应考虑的因素。还分析了不同取代基对电子离域的影响，以及它们的前沿分子轨道所起的作用。