Theoretical study of stereoselective ketene-imine cycloadditions – running

The β-laktam structure plays important role in many biologically active compounds. The Staudinger synthesis is practical method for the synthesis of these compounds. The reaction is a stepwise cycloaddition of ketenes and imins. If any of the components bares a chiral auxiliary the reaction is stereoselective, this selectivity depends on many factors.
During our study using modern quantum chemical methods we are going to calculate reaction paths, and compare them with experimental data. We are also planing to calculate the effects of some promising new chiral auxiliaries.
The planned calculations exceed our research group’s current capacity, high-performance computing is required.

Project owner:
Komjáti Balázs (Szerves Kémia és Technológia Tanszék)
Szerves Kémia és Technológia Tanszék (VBK-SZSKEM)