An Attempt of Combining Computational and Information Chemistry for Developing New Synthesis Routes of Compounds

在有机合成中，为了合成目标化合物，合成化学家们查阅了大量关于合成路线的文献，然后创建了替代路线。要想得到产率相当高的化合物，还需要进行大量的实验工作。最近，AIPHOS和EROS等系统可以执行全面的数据库搜索并创建合成路线。然而，检查系统提供的所有路线需要很长时间。由于计算化学是详细研究化学反应机理的有力工具，该方法也是检验合成路线是否适用于目标化合物的有效方法。在本研究中，我们研究了取代-呋喃-2，3-二酮的合成路线的机理，以证明这些概念是可行的

In order to synthesis target compounds in organic synthesis, synthetic chemists search and check many papers concerning with synthesis routes, followed by creating alternative routes. Many experimental works are required until they can get the compounds with reasonably high yields. Recently, systems such as AIPHOS and EROS, which perform comprehensive searches of data base and create synthesis routes, are available. However, it takes long time to check all the routes the system offered. As the computational chemistry is a powerful tool to investigate mechanisms of chemical reactions in detail, the method is also effective to examine whether or not the synthesis routes are practical for target compounds. In the present study, we investigated mechanisms of synthesis routes for substituted-fran-2,3-dione in order to prove that this concepts work well