An Attempt Judging Possibility of Synthesis Routes from the TOSP Program Using DFT Calculations.

Application to Synthesis Routes for Substituted Fran-2,3-dione

Abstract

Recently, several synthetic route design systems (SRDS) such as AIPHOS, TOSP and EROS have been available. However, it is very difficult to experimentally check all the routes that the systems offer. As computational chemistry is powerful to investigate the mechanisms of chemical reactions, we can use the method to examine whether or not synthesis routes from SRDS produce target compounds. In order to confirm possibility of theoretical calculations, mechanisms for three synthesis routes of substituted- furan- 2,3-dione, a literature method and two from the TOSP program, were investigated.