Employees of ISU Laboratory of Quantum Chemistry: a leading researcher, Professor Nadezhda Vitkovskaya and senior researcher Alexander Bobkov, participated in the study of a new reaction for the formation of 4,5-dimethyloxazoles, important for medical chemistry. Together with colleagues from A.E. Favorsky Irkutsk Institute of Chemistry SB RAS, who discovered a new reaction, ISU quantum chemists conducted a detailed theoretical study of its mechanism.

Nadezhda Vitkovskaya, a leading researcher at ISU Laboratory of Quantum Chemistry:

This reaction is a new example of the unique chemistry being developed at Irkutsk Institute of Chemistry. A five-membered heterocycle containing nitrogen and oxygen atoms is assembled from two acetylene molecules and one amide molecule. Our task was to perform a quantum chemical study of the mechanism of this reaction. In other words, using computers, we calculate various interactions between molecules based on the equations of quantum mechanics. The structure and energy characteristics of these interactions obtained as a result of calculations help us understand why the reaction proceeds in a particular direction.

The reaction of primary amides of carboxylic acids with acetylene gas in superbasic media allows for the synthesis of 2-substituted 4,5-dimethyloxazoles. Oxazole rings are present in a variety of natural compounds and pharmaceuticals. For example, the oxazole ring is part of the structure of the anti-inflammatory drug oxaprozin.

Senior Researcher at ISU Laboratory of Quantum Chemistry Alexander Bobkov:

We have successfully demonstrated that the reaction of acetylene with benzamide involves four consecutive stages. Such reactions are called cascade reactions, or domino reactions. It only takes a nudge to initiate a complex molecular assembly process. The interdisciplinary nature of this work, involving both experimental and theoretical methods, has allowed us to gain a comprehensive understanding of the features of this reaction at the molecular level.

A joint article by chemists from Irkutsk State University and the A.E. Favorsky Institute of Chemistry has been published in the high-ranking journal Advanced Synthesis & Catalysis.

ISU Laboratory of Quantum Chemistry was established as part of the national project “Science and Universities” in 2020.