Per-Ola Norrby

As promised, postdoc positions at BristolUni.bsky.social available in homogeneous catalysis and computational chemistry exploring the replacement of palladium catalysts by Earth-Abundant Metals: www.bristol.ac.uk/jobs/find/de...

#ChemSky #CompChemSky #ChemJobs #UKChemJobs

It’s great meeting you again!

❤️

This came out of a Nobel symposium organized by @success-stockholm.bsky.social . Thirty eminent scientists from around the word have worked long on the text.

The Stockholm Declaration on Chemistry for the Future was launched today: www.stockholm-declaration.org I believe this will be an important guiding document in years to come. Please read, sign, and share!

This has been a spectacular conference, I’ve learned so much! A couple of satellite events remain, then I go home energized for our work on increasing sustainability!

Predicting Reaction Feasibility and Selectivity of Aromatic C–H Thianthrenation with a QM-ML Hybrid Approach The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

The thianthrenation reaction of aromatic C-H bonds now has its predictive ML model for assessing both reaction feasibility and selectivity. Many thanks to the amazing team, @peonor.bsky.social, @valencekjell.com, and my colleagues at @astra-zeneca.bsky.social.
chemrxiv.org/engage/chemr...

Senior manager position available in medicinal chemistry at AstraZeneca Gothenburg: careers.astrazeneca.com/job/gothenbu...
PS. Don't contact me, I'm not involved in hiring. Just follow the link.

Access to Phenolic Pyridopyridazinones and Phthalazinones Using THP Ether-Directed Ortho Lithiation Route scouting, process research and development, and large-scale synthesis of phenol-substituted pyridopyridazinones (azaphthalazinones) and phthalazinones are reported. For the introduction of one o...

Big thanks to Helena Leuser for bringing me into this exciting collaboration. Synthetically useful, and I think we understand the reactivity difference between benzenes and pyridines. doi.org/10.1021/acs....

The first 11k of the year, I’m still aiming for the half-marathon in mid-May 😊 strava.app.link/zxtMQhpOmSb

Ah, good to see that @nsf-ccas.bsky.social made it to BlueSky, welcome!

Computational tools for the prediction of site- and regioselectivity of organic reactions The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational mo...

Really grateful to be part of this review on predictions of selectivity, driven by @lukasmsigmund.bsky.social ! doi.org/10.1039/D5SC...

🚨 We’re hiring! 🚨

Looking for a #Postdoc opportunity? Join my research group @iciq.org to work at the interface of transition metal catalysis, organic & organometallic chemistry! 🌍👩‍🔬👨‍🔬
📌 Apply now: careers.iciq.org/jobs/5601050...
🗓 Deadline: March 11
🔄 Shares appreciated!

I've enjoyed it, I've taken Snälltåget from Malmö towards Berlin, a good first step to get to Europe from Sweden, and virtually CO2-free (compared to flights).

Mechanistic Study of Photochemical Aminocarbonylation of Alkyl Iodides Catalyzed by a Palladium Catalyst Using Experimental and Computational Methods Aminocarbonylations are versatile reactions amenable to applications in convergent synthesis and isotope labeling. Herein, a mechanistic study of a previously reported visible-light-promoted aminocarbonylation of unactivated alkyl iodides is presented. This study combines in situ spectroscopy, computational chemistry, and organic chemistry techniques. A T1 excited-state promoted ligand dissociation in concert with an atom transfer radical addition was uncovered as a likely first step in the mechanism, instead of the usual three-center oxidative addition. Improvement in the reaction yield was achieved by optimizing the reaction based on mechanistic insights. This took the form of promoting a computationally uncovered cationic carbonylation pathway with the use of bidentate ligands.

Did you know that simple Pd-phosphines can be photocatalysts? Here, it enables a carbonylative coupling with little excess of CO, perfect for isotope labelling. Great mechanistic study and reaction development by Erik Sundén! doi.org/10.1021/acs....

Or ask @supersciencegrl.co.uk , she's driving this.

We have a chemistry data undergraduate internship open in Macclesfield, only a couple of days left to apply! Don't contact me, follow the link: astrazeneca.wd3.myworkdayjobs.com/Emerging-Tal...

Kinetically-Controlled Ni-Catalyzed Direct Carboxylation of Unactivated Secondary Alkyl Bromides without Chain Walking Herein, we report the direct carboxylation of unactivated secondary alkyl bromides enabled by the merger of photoredox and nickel catalysis, a previously inaccessible endeavor in the carboxylation are...

Last year, I collaborated with Kathrin Hopmann and others on understanding very different examples of Ni catalysis. It's really important to tune the reaction conditions to enable the best resting state for each reaction type.
doi.org/10.1021/jacs...
doi.org/10.1002/anie...

Computational Study of the Ir-Catalyzed Formation of Allyl Carbamates from CO2 We have employed computational methods to investigate the iridium-catalyzed allylic substitution leading to the formation of enantioenriched allyl carbamates from carbon dioxide (CO2). The reaction occurs in several steps, with initial formation of an iridium-allyl, followed by nucleophilic attack by the carbamate formed in situ from CO2 and an amine. A detailed isomeric analysis shows that the rate-determining step differs for the (R)- and (S)-pathways. These insights are essential for understanding reactions involving enantioselective formation of allyl carbamates from CO2.

Absolute enantiomer determination is hard, even from XRay, and sometimes errors are published. We believe we found such a case, from Ir-catalyzed allylation. Form your own opinion: doi.org/10.1021/acs.... Excellent computational study by Sahil Gahlawat.

As I said earlier in the thread, it all goes back to the CHOICE of making the activity 1 for pure compounds. You can make all of that fit by coming up with activity coefficients, but I think the end result is quite weird. And there is really no way you can explain why the pKa of H₂O and H₂¹⁸O diff.

If you look at the definitions of Kw and Ka for 2H₂O⇌H₃O⁺+⁻OH, they differ by [H₂O] in the denominator. And [H₂O]≈54, log([H₂O])≈1.7, which is the constant we’re all arguing about …

Maybe it’s the same thing, but physical chemists (should) use activity, whereas most chemists are happy with concentration.

Old-style twitterati needs something like this to feel at home again, right? 😉

I note you’re referring to authorities, not arguing about reality. Hand on heart, do you REALLY believe H₂O is >50 times stronger acid than MeOH and EtOH? And that MeOH is >10 times stronger than H₂O in MeOH? Those follow from the same argument, that activities of pure liquids are 1.

It all comes out of simultaneously saying that in dilute systems, activity ≈ concentration, but for pure substances activity is 1. Try a 50:50 MeOH:H₂O mix with base, you’ll deprotonate them equally, which doesn’t make sense if their pKa differ by >1

I’m totally on the side of 15.7. Happy to argue.

Why complicate? That’s a huge overhead you want to add, probably euros to save cents

You have to mention your workplace occasionally when posting, then you can be more accurately roasted! 😜

In Sweden, you can also get the non-alcoholic version obviously …

Good Swedish stuff! Quite sweet and festive!