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J06

Transition State Database VII - A study on how to use TSDB for developing synthesis routes -

○Yamaguchi Toru（Division of Applied Chemistry and Chemical Engineering, Graduate school of Science and Engineering, Yamaguchi University），Hori kenji（Division of Applied Chemistry and Chemical Engineering, Faculty of Engineering, Yamaguchi University）

We have been studying how to use the transition states data base (TSDB) for developing new synthesis routes. One of the usages of TSDB is to confirm whether or not a new route designed by a synthesis route design system (SRDS) such as AIPHOS/KOSP or TOSP is possible to synthesize a target compound. For this purpose, we have to take steps as follows; (1) Design the routes using SRDS; (2) Find similar reactions from TSDB by using FIND_TSINFO; (3) Make the starting geometry which is derived from that of TSDB to calculate transition states by using TS_Search; (4) Calculate transition states by using Auto_PTOD. While there is little possibility that the TS information for a new route exists in TSDB, it is likely to find data of reactions similar to that of the new route created by SRDS. The information of the similar reactions are very helpful to find the TS for the synthesis routes from SRDS. In the present study, we investigated how to use TSDB for synthesis routes of 1-(cyclohex-3-enyl)ethanone created by AIPHOS/KOSP and TOSP.