Pla Paula, Wang Yang, Martín Fernando, Alcamí Manuel
Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, 28049 Madrid, Spain.
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, Jiangsu 225002, China.
Phys Chem Chem Phys. 2020 Oct 7;22(38):21968-21976. doi: 10.1039/d0cp04177g.
A simple model, based on connectivity (adjacency) matrices, is introduced to study the relative stability of hydrogenated polycyclic aromatic hydrocarbons (HPAHs). The model allows us to consider a very large number of isomeric structures for HPAHs of variable size and degree of hydrogenation, by taking into account the different positions available in each hydrogenation step. The validity of our approach is demonstrated by comparing, for a few selected cases, with the predictions of Density Functional Theory calculations. We have found that aromaticity is the main factor governing the relative stability of HPAH isomers and that the most stable structures are in general those containing the maximum possible number of non-hydrogenated rings.
引入了一个基于连通性（邻接）矩阵的简单模型来研究氢化多环芳烃（HPAHs）的相对稳定性。该模型通过考虑每个氢化步骤中可用的不同位置，使我们能够考虑大量不同大小和氢化程度的HPAHs的异构结构。通过在一些选定的案例中与密度泛函理论计算的预测结果进行比较，证明了我们方法的有效性。我们发现芳香性是控制HPAH异构体相对稳定性的主要因素，并且最稳定的结构通常是那些含有尽可能多的非氢化环的结构。
