New research article from KTH, Sweden

NordCO2 PI Mårten S. G. Ahlquist and collaborators have recently published an article presenting DFT calculations for the steps of the mechanism of the Ir/Co-catalyzed photocarboxylation of alkynes. Their work highlights the importance of electron transfer during the rate limiting step of the reaction.

Abstract Image

Abstract:
Photocarboxylation of alkyne with carbon dioxide represents a highly attractive strategy to prepare functionalized alkenes with high efficiency and atomic economy. However, the reaction mechanism, especially the sequence of elementary steps (leading to different reaction pathways), reaction modes of the H-transfer step and carboxylation step, spin and charge states of the cobalt catalyst, etc., is still an open question. Herein, density functional theory calculations are carried out to probe the mechanism of the Ir/Co-catalyzed photocarboxylation of alkynes. The overall catalytic cycle mainly consists of four steps: reductive-quenching of the Ir catalyst, hydrogen transfer (rate-determining step), outer sphere carboxylation, and the final catalyst regeneration step. Importantly, the cobalt catalyst can facilitate the H-transfer by an uncommon hydride coupled electron transfer (HCET) process. The pivotal electron delivery effect of the Co center enables a facile H-transfer to the α-C(alkyne) of the aryl group, resulting in the high regioselectivity for β-carboxylation.

Read at:

You can find a list of publications by NordCO2 on our Publications page.

Post-doc Position in Computational Chemistry: CO2 activation

 

Are you our new colleague?

We are pleased to announce the opening of a 2-year postdoc position within the CHOCO group on the topic of “New Reactions for CO2 Activation”. We are looking to fill the position as soon as possible, so prepare to 

pack your bags and start your arctic adventure in the beautiful city of Tromsø!

Field of Research:
The Postdoctoral Research Fellow  will use quantum chemical methods (standard density

functional theory and ab initio molecular dynamics) to model molecules and reactions and to propose promising new molecules for activation of CO2, especially towards enantioselective carbon-carbon bond formation. The work will be performed in close collaboration with experimental organic chemists. The Postdoctoral Fellow will be located at the Dept. of Chemistry and will become a member of an enthusiastic interdisciplinary research team, which combines computational and organic chemistry tools in the development of novel catalysts (group website: https://site.uit.no/choco).

The candidate can expect to be involved in the supervision of Master and PhD students in the group in an amount equivalent to maximum 10 % of a full-time employment.

For more details and application see: https://www.jobbnorge.no/en/available-jobs/job/204851/postdoctoral-research-fellow-in-computational-chemistry-new-reactions-for-activation-of-co2

Monthly Seminar: May 2021

This month’s occurrence of our NordCO2 Monthly Seminars series is organised by the University of Oslo and hosted by our leader Assoc. Prof. Ainara Nova. The event includes a lecture by Dr. Aleix Comas-Vives from the University of Barcelona, titled “Theory-Aided Comprehension of CO2 Conversion on Heterogeneous Catalysts”, as well as a talk by NordCO2 PhD student Ebrahim Tayyebi from the Univesity of Iceland.

For more details as well as registration, see our Activities page.