Title Transition state data base for Quantum Chemistry-Assisted Synthesis Route Development, Part II.

Abstract

We have been developing QMRDB (Quantum Mechanical calculation Results Data Base) to reuse results of theoretical calculations for further investigations and educations in molecular chemistry. QMRDB uses the PostgreSQL program for data handling and the Open Babel program for molecular structure retrieving. The DB shows all the information in Web browser such as FireFox, Chrome and so on. In this data base, we are also gathering information of chemical reactions such as reaction equations and optimized coordinates of transition states (TS) and others. We can use a TS coordinate in searching those of similar reactions by use of our substitution method. It is true that quantum chemical calculations can be applied to find TSs for synthetic routes created by SRDSs (Synthesis route Development Systems) or organic chemists before starting experimental works. This procedure, theoretical studies prior to synthesis experiments, is called “in silico screening”. By use of information in QMRDB, we are constructing another data base named TSDB (TS Data Base) which is intended to use for in silico screening and to realize “Quantum Chemistry-Assisted Synthesis Route Development”.