Disputas - Master of Science Ljiljana Pavlovic

Title of the thesis:

"Towards Enantioselective Carboxylation and Hydrogenation Reactions (Quantum Chemical Modelling of Homogeneous Reactions)"

Popular scientific abstract:

Metals can be used as catalysts to mediate the formation of chemical compounds. Insights into such reactions can be obtained with computational methods. In my PhD work, I used quantum chemistry to study the metalcatalyzed formation of chemicals that are important for the pharmaceutical industry.

Part of my work focused on using the metal rhodium to activate CO₂ towards making new bonds. This work is important because CO₂ is a promising carbon source that can replace fossil carbon in the chemical industry. My results show that CO₂ is activated without binding to rhodium. This insight can help in the design of CO₂ reactions that are selective for a certain product. Rhodium is expensive and chemists are trying to replace it with the cheaper metal cobalt.

Part of my work focused on cobalt-catalyzed hydrogenation reactions. My results show that cobalt catalysts can access many different reaction pathways. Knowledge about these pathways can help in the design of better cobalt catalysts.

The thesis has been published in Munin and is available at: https://munin.uit.no/handle/10037/18943

Supervisors:

• Associate Professor Kathrin H. Hopmann, IK, UiT (main supervisor)
• Professor Luca Frediani, IK, UiT

Evaluation committee:

• Professor Per-Ola Norrby, AstraZeneca, Sweden (1st opponent)
• Dr. Maria Besora Bonet, Department of Physical and Inorganic Chemistry, Universitat Rovira I Virgili (URV), Spain (2nd opponent)
• Associate professor Marius Myreng Haugland, Department of Chemistry, UiT (internal member and leader of the committee)

Reserve member: Professor John Sigurd Mjøen Svendsen, Department of Chemistry, UiT.

Professor Per-Ola Norrby (1st opponent) and Dr. Maria Besora Bonet  (2nd opponent) will participate remotely to the defence.

Opposition ex auditorio:

If you have any questions for the candidate during the public defence, please send an e-mail to the leader of the public defence. They will announce the questions during the defence.

Leader of the public defense:

The leader of the public defense is Professor Alfred Hanssen, Vice Dean innovation, Faculty of Science and Technology, UiT.

Trial lecture:

The trial lecture is held Friday august 21st at 10.15 in the same auditorium.

Title of the trial lecture: «Machine learning in catalysis»

Streaming:

The defense and trial lecture will be streamed via Mediasite:

https://mediasite.uit.no/Mediasite/Catalog/Full/c4a3a205535a467aadb7775277096c8521

Audience:

UiT follows the national guidelines regarding infection control. A maximum of 20 people are allowed in the auditorium during the defence, as long as everybody keeps a distance of 1 meter at all times.