With our latest #WEASEL release, it is time to introduce another workflow: the fully automated calculation of rotational barriers for arbitrary molecules, enabling the reliable identification and classification of #atropisomers.
www.faccts.de/weasel/
#FACCTs #Workflows #QuantumChem #CompChem #CADD
Green synthesis of #atropisomers 🌿Christian Wolf & co-workers report a base-promoted Csp²–Csp³ bond formation between #fluorooxindoles and 4-chloro-3-nitrocoumarins, yielding atropisomeric structures with high diastereoselectivity in just 1 h at rt💡
#coumarins
👉 buff.ly/TKGV0ok
Porphyrin atropisomerism is an outstanding tool for the accessibility of shape specific molecules, yet over twenty years after the unusual rotational barriers of nonplanar porphyrins was observed, a quantitative relationship remains at large. There is a growing need to control this phenomenon in nonplanar porphyrin systems due to the mounting interest in these systems as enzyme-mimics and organocatalysts. Hence, in this work the influence of steric bulk on the stability of nonplanar 5,10,15,20-tetraaryl-2,3,7,8,12,13,17,18-octaethyl-porphyrin atropisomers was explored. The library of atropisomeric porphyrins synthesized herein emphasizes the delicate balance that must be achieved between steric bulk without inducing an undesired amount of macrocycle flexibility to obtain an atropisomer with a predictable rotational barrier. To overcome this challenge, a stabilization strategy was devised by exploiting metal coordination to the peripheral porphyrin functionalities, leading to an atroposelective superstructure formation.
new preprint out in @chemrxiv.org on how fixate #porphyrin #atropisomers via metal coordination chemrxiv.org/engage/chemr...
work at @ias-tum.bsky.social @tcddublin.bsky.social and supported by @tum.de @researchireland.ie stay tuned 😉
Using X-ray crystallography, researchers from the Shibaura Institute of Technology discovered that molecular chirality can fundamentally influence intermolecular packing forces.
🔗 https://tinyurl.com/3r48uesu
#atropisomers #atropisomerism #HalogenBond #quinolinones #thiones
🧪 A team of organic chemists led by Paulo Paioti at @iocbprague.bsky.social developed a platform to produce drug-like #atropisomers with C–N restricted bonds. 1/7🧵
#chemistry #chemie #iocb #iocbprague #atropisomer #research #czechscience
While rest of us had group meeting in the rain🌧️ @tbsi-tcd.bsky.social @tcddublin.bsky.social in Dublin: Karolina, Sophie, and Liam are off into the sun 🌞in Salerno at the #SupraChemDays25 meeting showing off cool chemistry ⚗️on #porphyrins, #organocatalysis, #atropisomers, #bicyclopentane 😀
and at the same time Sophie, Liam, Freya and Karolina were busy at the @rsc.org #OrganicChemistryIreland meeting in Belfast 😀. #porphyrins #atropisomers #bicyclopentane #flowchemistry ⚗️ ... @researchireland.ie
