de Moraes Elizane E, Tonel Mariana Z, Fagan Solange B, Barbosa Marcia C
Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, Porto Alegre, Rio Grande do Sul, 91501-970, Brazil.
Universidade Franciscana, Santa Maria, RS, 97010-032, Brazil.
J Mol Model. 2019 Sep 5;25(10):302. doi: 10.1007/s00894-019-4185-2.
We analyze the influence of different groups on the intermolecular energy of aromatic homodimers and on the interaction between a single aromatic molecule and a graphene surface. The analysis is performed for benzene, phenol, catechol, and dopamine. For calculating the energies, we employ density functional theory within the local density approximation (LDA-DFT). Our results show that the lowest intermolecular energies between the aromatic molecules are related to the T-shaped configurations. This lower energy results from the quadrupole interaction. In the case of the interaction between the graphene sheet and the aromatic molecules, the lowest energy configuration is the face to face. The adsorption energy of a molecule on a graphene surface involves π - π interactions that explain the face to face arrangement. These results provide insight into the manner by which substituents can be utilized in crystal engineering, supramolecular chemistry, bioinspired materials, formation of various molecular clusters, parameterization of force fields suitable for classical simulations, and design of novel sensing, drug delivery, and filters based on graphene.
我们分析了不同基团对芳香族同二聚体分子间能量以及单个芳香族分子与石墨烯表面之间相互作用的影响。对苯、苯酚、邻苯二酚和多巴胺进行了分析。为了计算能量，我们采用了局域密度近似下的密度泛函理论（LDA-DFT）。我们的结果表明，芳香族分子之间最低的分子间能量与T形构型有关。这种较低的能量源于四极相互作用。在石墨烯片与芳香族分子相互作用的情况下，最低能量构型是面对面构型。分子在石墨烯表面的吸附能涉及π-π相互作用，这解释了面对面的排列方式。这些结果为取代基在晶体工程、超分子化学、生物启发材料、各种分子簇的形成、适用于经典模拟的力场参数化以及基于石墨烯的新型传感、药物递送和过滤器设计中的应用方式提供了深入了解。
