Researchers from ISU Laboratory of Quantum Chemical Modeling of Molecular Systems have published an article in the high-ranking international journal Asian Journal of Organic Chemistry (Q1, IF 2.7). The study is dedicated to analyzing the mechanism of a new multi-step reaction. The work, titled “Quantum-chemical modeling of one-pot assembly of 1-formyl-2-pyrazolines from alkylaryl ketones, arylacetylenes, hydrazine and formic acid”, makes a significant contribution to understanding the synthesis mechanisms of 1-formyl-2-pyrazolines, highly valuable compounds for medicine and pharmaceuticals, possessing a broad spectrum of biological activity.

The team consists of lead researchers: Candidate of Chemical Sciences, Head of ISU Laboratory of Quantum Chemical Modeling of Molecular Systems, associate professor Vladimir Orel; Doctor of Chemical Sciences, Professor Nadezhda Vitkovskaya; junior researcher Grigory Gnatovsky. They used quantum chemical modeling methods to study how a complex and practically valuable molecule is formed in mild conditions from four simple reagents: acetylene, ketone, hydrazine, and formic acid.

Vladimir Orel:

The main challenge of this work was the need to look into a large number of possible pathways leading to the target product. Using computer modelling, we calculated the energy profiles of these pathways and identified the most probable reaction mechanism.

Grigory Gnatovsky:

The obtained data helped to explain the conditions under which this reaction takes place. The results of our work will be useful for synthetic chemists, who can use them to optimize synthesis conditions and increase the yield of the target formylpyrazoline.

The research was performed as part of a state assignment from the Ministry of Science and Higher Education.

The full text of the article is available at the following link: https://aces.onlinelibrary.wiley.com/doi/10.1002/ajoc.202400805