Rios Citlalli, Salcedo Roberto
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito exterior s/n, Ciudad Universitaria, 04510, Coyoacán, Ciudad de México, Mexico.
J Mol Model. 2022 Jun 8;28(7):183. doi: 10.1007/s00894-022-05175-y.
New organic frameworks (COFs) employing two coronene molecules forced to adopt a parallel conformation thus forming a molecular reactor are proposed. These COFs exhibit different distances between the coronene units, thus creating diverse electronic environments. The simulation of the trapping of CO and H molecules in the reactor hollow having distinct anchor fragments yields in the two cases formic acid. The analysis of the reaction profile allowed us to propose a thermodynamically favored process. The nature of the frontier molecular orbitals in the involved processes is also discussed. Reaction profile of CO and H process to yield formic acid.
提出了一种新的有机框架（COF），它利用两个被迫采取平行构象的并四苯分子，从而形成一个分子反应器。这些COF在并四苯单元之间表现出不同的距离，从而创造出多样的电子环境。在具有不同锚定片段的反应器空腔中对一氧化碳和氢分子捕获的模拟，在两种情况下均产生甲酸。对反应历程的分析使我们能够提出一个热力学上有利的过程。还讨论了相关过程中前沿分子轨道的性质。一氧化碳和氢生成甲酸的反应历程。
