4. May 2022

Research team led by professor Radek Marek from CEITEC Masaryk University described the secret nature of chemical bonding in their most recent publication in international chemistry journal Chemistry Europe. The work of Ben J. R. Cuyacot, Jan Novotny, Radek Marek and others describes relativistic spin–orbit electronegativity and the chemical bond between a heavy atom and a light atom. The results have impact on a wide range of fields, from NMR spectroscopy to materials science. The team of authors was also invited to prepare the cover page of the latest issue of the Chemistry European Journal. Read the interview with professor Radek Marek and find out more about the key findings and how they enriched the current state of the chemistry field.

What did you discover? What is the key finding in your recent publication?

We have found that relativistic spin-orbit (SO) coupling influences atomic electronegativity – the ability of the heavy atom to pull electrons away from its neighbors. The resulting rearrangement of electrons influences interatomic distances between the heavy atom and its neighbors and properties of molecules.

What was know before and how did your discovery challenge or enriched the current state in the given field?

Relativistic effects on chemical bonds between atoms in molecules were previously indicated. However, based on our systematic study we provide a transparent interpretation of these effects across the periodic table of elements. We link molecular geometrical changes induced by relativistic SO effects with changes in parameters measured by nuclear magnetic resonance (NMR) spectroscopy – resonance frequencies. 

Why is your discovery important? Why is this relevant for the society? How can other researchers use your findings?

This study is fundamental to understanding the nature of bonding and how the relativistic effects should be considered in heavy-element systems. Further, our result help to understand the connection between the nature of bonding and nuclear magnetic resonance (NMR). Our results have impact on a wide range of fields, from NMR spectroscopy to materials science.

How did you reach this conclusion? Did you use any specific method or specific equipment? Did you face any specific challenges that you had to overcome to reach those results?

The conclusions of the study were the result of our rich collaboration between the Masaryk University, the Slovak Academy of Sciences, and the University of Salzburg. We used state-of-the-art computer software capable of covering relativistic effects. The main challenge was the interpretation of data and formulation of general concept, which was managed through fruitful collaboration and discussions.

Who was involved in your research?

The project was coordinated by myself and computational part was performed by my PhD student Ben J. R. Cuyacot and junior scientist Dr. Jan Novotny at the Masaryk University. The conclusions of this study were formulated thanks to our excellent collaboration with Dr. Stanislav Komorovsky from the Slovak Academy of Sciences (theoretical foundations and computer program) and Dr. Raphael J. F. Berger from University Salzburg (chemical insights).

This project has received funding from the Czech Science Foundation, Grant. No. 21-06991S.

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