Construction of a library including transition state geometry

Abstract

It has been possible to practically use computer-assisted synthesis design systems such as AIPHOS and TOSP in order to generate synthetic routes of compounds. However, these systems produce many routes without giving information on which route should be applied first in experiments. It is common knowledge that transition states are keys for how to estimate easiness of chemical reactions and computational chemistry delivers that answer. We are developing a new system which makes it possible to rank the routes easily by using a data base. The data base system, called "Data Base for Transition States, TSDB" combines computational and information chemist ry. In the present paper, we show how to evaluate possibility of synthesis routes from TOSP by use of density functional calculations and to use TSDB for ranking synthesis.