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A paper just published in the scientific journal Inorganic Chemistry features two chemistry bachelor students as co-authors. Under the supervision of PhD researcher Felix de Zwart of the Van 't Hoff Institute for Molecular Sciences (HIMS), Bente Reus and Anna Laporte performed online studies to determine chemical details of molecules with relevance to De Zwart's research. Their results led to the current paper describing an empirical model for 'the oxidation state of 1,4-diazabutadiene ligands'.

Zoom snapshot
Snapshot of a Zoom session with, from left to right, Anna, Bente and Felix. Image: HIMS.

The paper is the culmination of the second-year bachelor project of Reus and Laporte that had to be held remotely due to the covid-19 measures. Normally an internship at the HIMS HomKat research group involves lots of laboratory work, De Zwart explains. "With all the buildings closed we had to think out of the box and come up with an interesting project that could be supervised over Zoom." He found a way out of the impasse by turning to large chemical databases. "Databases such as the Cambridge Structural Database and the Protein Data Bank enable statistical research into structural features of molecules. From any computer, anywhere in the world."

A bit lucky

Together with his supervisor Prof. Bas de Bruin, De Zwart devised an assignment in which the two students dived into specific chemical features of a type of molecules called 1,4-diazabutadiene ligands. "The idea was to establish the so-called oxidation state of these ligands by statistical analysis of a wealth of geometrical information in the Cambridge Crystallographic Data Center (CCDC) database", says De Zwart. "We were a bit lucky to find a strong correlation between oxidation state and length of chemical bonds. This enabled us to develop a model that can predict one based on the other. It also provided insight into more fundamental chemical questions, such as at what distance can you consider two atoms to be bonded."

For the two bachelor students it turned out to be quite rewarding to explore a research topic that would not have been explored under normal circumstances. "It is very nice that being forced to work from home in this case yielded a very positive result in the form of a publication", says Anna. To which Bente adds: "Even though we had no physical interaction, we had a lot of fun and we really enjoyed it!”


Felix' UvA profile page: Felix de Zwart
Follow Felix de Zwart on Twitter: @FelixJdeZwart
Website HomKat research group: Heterogeneous, Supramolecular and Bio-inspired Chemistry
Summary of the scientific paper: Metrical oxidation states of 1,4-diazadiene derived ligands