New accepted manuscript!

New accepted manuscript!

Congratulations to CHOCO members Anders & Kathrin and their collaborators, Luca Frediani & Luigi Genovese & their groups, to this just accepted JCTC article on polarizabilities and multiwavelets. Less CO2-oriented than our usual work, but we have hidden a CO2 molecule inside – can you find it?
(Btw – also this article is open access thanks to the agreement between UiT and ACS!)

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NordCO2 will continue until 2023!!

The progress report for 2019 and the midterm evaluation of the NordCO2 consortium has been approved by NordForsk, and it will be funded un til 2023. Congratulations to all NordCO2 members!
We are looking forward to do (and publish) more amazing CO2 science, and would like to thank NordForsk for allowing us to do so 🙂

Read about NordCO2 and NordForsk at:



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New article on Ni-catalyzed carboxylation reactions

Congratulations to CHOCO members Marc F. Obst and Kathrin H. Hopmann on their recently published article!

Abstract
Although the catalytic carboxylation of unactivated alkyl electrophiles has reached remarkable levels of sophistica-tion, the intermediacy of (phenanthroline)Ni(I)-alkyl species – complexes proposed in numerous Ni-catalyzed reductive cross-coupling reactions – has been subject to speculation. Herein, we report the synthesis of such elusive (phenanthro-line)Ni(I) species and their reactivity with CO2, allowing us to address a long-standing question related to metal-catalyzed carboxylation reactions.

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For more articles by the CHOCO group, visit our Publications page.

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This issue of Organometallics is on CO2 conversion!

This issue of Organometallics is on CO2 conversion!

The latest issue of the journal Organometallics, published just yesterday, is a special issue on CO2 conversion, with our own Assoc. Prof. Kathrin H. Hopmann as editor. Be sure to read the editorial she has written with Prof. N. Iwasawa from the Tokyo Institute of Technology and Prof. N. Hazari from Yale University !
She also designed the cover in collaboration with Dr. J. Darmon from Princeton University.

The article from Marc Obst, Ashot Gevorgyan, Annette Bayer, and Kathrin Hopmann on Copper-Catalyzed Carboxylations is also included in this issue. Congratulations!

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Open position!

Open position at UiB

A one year researcher position in electrocatalytic CO2 reduction is now opening at the University of Bergen (Norway). The position is part of the NordCO2 consortium that CHOCO is leading. You can apply here until the 29th of January.

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New Article on Copper-catalyzed carboxylation

New Article on Copper-catalyzed carboxylation

Congratulations to  Marc Obst, Ashot Gevorgyan, Annette Bayer, and Kathrin Hopmann on their recently published article!

Abstract
The copper-NHC-catalyzed carboxylation of organoboranes with CO2 was investigated using computational and experimental methods. The DFT and DLPNO-CCSD(T) results indicate that nonbenzylic substrates are converted via an inner-sphere carboxylation of an organocopper intermediate, whereas benzylic substrates may simultaneously proceed along both inner- and outer-sphere CO2 insertion pathways. Interestingly, the computations predict that two conceptually different carboxylation mechanisms are possible for benzylic organoboranes, one being copper-catalyzed and one being mediated by the reaction additive CsF. Our experimental evaluation of the computed reactions confirms that carboxylation of nonbenzylic substrates requires copper catalysis, whereas benzylic substrates can be carboxylated with and without copper.

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For more articles by the CHOCO group, visit our Publications page!

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