菲分子不同碳原子位置加氢初始反应的量子化学

摘要

Hydrogenation on different carbons in phenanthrene molecule was calculated by molecular modeling software Material Studio 5. 5. Through analyzing both thermodynamic and dynamic data obtained from modeling calculation it is found that the peripheral carbons of phenanthrene molecule were most likely to take preliminary hydrogenation, and products were stable as well. Due to steric hindrance, hydrogenation on interior carbons could not take place easier than that on other carbons described above, and their products were unstable.%采用基于密度泛函理论的量子化学从头计算方法,对菲分子中不同位置碳原子的加氢反应进行了研究.通过比较不同位置加氢产物的相对能量以及不同位置加氢反应能垒的高低,发现菲分子的外环碳原子较容易发生加氢反应,所得加氢产物的稳定性也相对较高；内环碳原子由于空间位阻的影响,难以发生加氢反应,也难以生成稳定的产物.