Uncover misapprehensions through quantum chemistry and theoretical calculations

MPIE scientists were able to uncover an almost 10-year old error in chemistry. The renowned journal “Chemistry – A European Journal” recognized this achievement with covering it on their June front page.

Theoretical chemistry has long been seen as a complement to classic experimental chemistry. However, it is now possible to unveil experimentalists’ errors through very precise methods. An example for this is the work of Alexander Auer, head of the group “Atomistic Modelling” at the MPIE. With the help of his colleagues of the TU Chemnitz, he was able to show that y- Azidoaldehyde does not build Oxatriazole. Oxatriazoles are cyclic molecules that contain three nitrogen atoms and one oxygen atom in a ring-shaped formation. They belong to the substance class of heterocycles and are particularly interesting for chemists because of their biological and pharmaceutical attributes.

After the chemists came across inconsistencies while interpreting spectroscopic data and could note reproduce the substances following what has been written in a paper from 2002, Auer decided to take a closer look with the help of quantum chemistry. He discovered that the actual focal point, namely the Oxatriazole, was not thermos-dynamicly preferred and thus not created. In addition, he calculated the NMR-signals from the carbon atoms which showed that a by-product of the reaction was probably mistaken as the actually assumed product.