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

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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